NPs Basic Information

Name
Adenosine
Molecular Formula C10H13N5O4
IUPAC Name*
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey
OIRDTQYFTABQOQ-KQYNXXCUSA-N
Synonyms
adenosine; 58-61-7; Adenocard; Adenoscan; Adenine riboside; beta-D-Adenosine; Nucleocardyl; Adenosin; Boniton; Sandesin; Myocol; Adenine nucleoside; Adenocor; beta-Adenosine; 9-beta-D-Ribofuranosyladenine; 9-beta-D-Ribofuranosidoadenine; 9-beta-D-Ribofuranosyl-9H-purin-6-amine; Adenosin [German]; USAF CB-10; 9beta-D-Ribofuranosyladenine; 6-Amino-9-beta-D-ribofuranosyl-9H-purine; Ade-Rib; Caswell No. 010B; (2R,3R,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; SR 96225; Adenosine [USAN:BAN]; (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; beta-D-Ribofuranoside, adenine-9; 6-Amino-9beta-D-ribofuranosyl-9H-purine; (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol; CHEBI:16335; Quinquefolan B; 3H-adenosine; NSC 7652; Dehydran 240; SR-96225; 9-.beta.-d-Ribofuranosyladenine; Adenosine (Adenocard); AI3-52413; 9H-Purin-6-amine, 9beta-D-ribofuranosyl-; CHEMBL477; D-Adenosine; beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-; adenine-D-ribose; K72T3FS567; NSC-7652; CCRIS 2557; NCGC00023673-05; Pallacor; 41547-82-4; MFCD00005752; DSSTox_CID_2558; DSSTox_RID_76628; DSSTox_GSID_22558; 109767-06-8; 133248-01-8; .beta.-D-Adenosine; CAS-58-61-7; Adenocard (TN); Adenoscan (TN); SMR000058216; MEDR-640; Adenosine (JAN/USP); SR-05000001981; EINECS 200-389-9; Adenine-beta-D-arabinofuranoside; NSC 627048; NSC7652; Adenogesic; Adenosine [USAN:USP:BAN]; Adenin riboside; UNII-K72T3FS567; .beta.-D-Ribofuranoside, adenine-9; 9-.alpha.-D-Arabinofuranosyladenine; NSC627048; b-D-Adenosine; HSDB 7774; SUN-Y4001; N6-Methylado; 1dgm; 1odi; 2fqy; 2ydo; 3axz; 4cki; 4ckj; Adenosine,(S); beta-delta-Adenosine; [U-14C]adenosine; 6-Amino-9.beta.-D-ribofuranosyl-9H-purine; 2gl0; 3ay0; 4pd9; Adenosine, >=99%; ADENOSINE [JAN]; ADENOSINE [MI]; 6-Amino-9-.beta.-ribofuranosyl-9H-purine; ADENOSINE [HSDB]; ADENOSINE [INCI]; ADENOSINE [USAN]; Spectrum2_001257; Spectrum3_000288; ADENOSINE [VANDF]; cid_191; SCHEMBL731; ADENOSINE [MART.]; bmse000061; bmse000996; Epitope ID:140947; ADENOSINE [USP-RS]; ADENOSINE [WHO-DD]; 4-Aminopyrazolo[3,4-d]pyrimidine ribonucleoside; 9-ss-D-Ribofuranosyladenine; BSPBio_001796; .beta.-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-; cid_60961; MLS000069638; MLS002153227; MLS006010946; SPECTRUM1500107; Adenine-9-ss-D-ribofuranoside; REGID_for_CID_60961; SPBio_001194; adenine-9beta-D-Ribofuranoside; GTPL2844; 9beta-delta-Ribofuranosyladenine; ADENOSINE [EP IMPURITY]; ADENOSINE [ORANGE BOOK]; ADENOSINE [EP MONOGRAPH]; DTXSID1022558; BDBM14487; KBio3_001296; 9-beta-delta-Ribofuranosyladenine; ADENOSINE [USP MONOGRAPH]; EA6C60C2-6AFB-4264-A2F0-541373DB950E; 9-.beta.-D-Ribofuranosidoadenine; 9-beta-delta-Ribofuranosidoadenine; adenine-9beta-delta-Ribofuranoside; Bio1_000437; Bio1_000926; Bio1_001415; HMS1920A13; HMS2091G13; HMS2235E24; HMS3884O04; Pharmakon1600-01500107; ACT02616; ALBB-032827; AMY30083; ZINC2169830; 9-beta-delta-Arabinofuranosyladenine; Tox21_110891; AC7861; CCG-38824; NSC755857; s1647; AKOS015888594; Tox21_110891_1; AC-8229; AM83931; DB00640; NSC-755857; SDCCGMLS-0003108.P003; 9-?-D-Ribofuranosyl-9H-purin-6-amine; 9beta-D-ribofuranosyl-9H-Purin-6-amine; NCGC00023673-03; NCGC00023673-04; NCGC00023673-06; NCGC00023673-07; NCGC00023673-10; NCGC00023673-20; NCGC00178869-03; AC-27494; AS-12664; Adenosine, Vetec(TM) reagent grade, 98%; SBI-0206673.P002; 9beta-delta-ribofuranosyl-9H-Purin-6-amine; DB-022408; 6-Amino-9beta-delta-ribofuranosyl-9H-purine; 9-.beta.-D-Ribofuranosyl-9H-purin-6-amine; 9-beta-delta-Ribofuranosyl-9H-purin-6-amine; A0152; 9H-Purin-6-amine, 9-.beta.-d-ribofuranosyl-; C00212; D00045; EN300-100931; AB00384349-11; AB00384349_13; AB00384349_14; Adenosine, BioReagent, suitable for cell culture; Q190012; 6-AMINO-9-.BETA.-D-RIBOFURANOSYL-9H-PURINE; SR-05000001981-1; SR-05000001981-2; Z1341543331; 1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose; Adenosine, European Pharmacopoeia (EP) Reference Standard; Formycin A, from Streptomyces kaniharaensis, >=98% (HPLC); 1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose; Adenosine, United States Pharmacopeia (USP) Reference Standard; Adenosine, Pharmaceutical Secondary Standard; Certified Reference Material; (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol; 142796-17-6
CAS 58-61-7
PubChem CID 60961
ChEMBL ID CHEMBL477
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Nucleosides, nucleotides,
      • Class: Purine nucleosides
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Purine nucleosides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 267.24 ALogp: -1.1
HBD: 4 HBA: 8
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 140.0 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.521

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.773 MDCK Permeability: 0.00000606
Pgp-inhibitor: 0.001 Pgp-substrate: 0.967
Human Intestinal Absorption (HIA): 0.992 20% Bioavailability (F20%): 0.972
30% Bioavailability (F30%): 0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.454 Plasma Protein Binding (PPB): 18.80%
Volume Distribution (VD): 1.132 Fu: 79.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.413
CYP2C19-inhibitor: 0.052 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.132
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.068
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.051

ADMET: Excretion

Clearance (CL): 3.872 Half-life (T1/2): 0.923

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.898
Drug-inuced Liver Injury (DILI): 0.98 AMES Toxicity: 0.316
Rat Oral Acute Toxicity: 0.407 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.195 Carcinogencity: 0.144
Eye Corrosion: 0.003 Eye Irritation: 0.031
Respiratory Toxicity: 0.851
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002667 0.787 D0NI0C 1.000
ENC000126 0.435 D06IAR 1.000
ENC001032 0.317 D06ACW 0.731
ENC000661 0.313 D0F2XQ 0.688
ENC004076 0.301 D0U3YU 0.628
ENC005772 0.298 D0B8UJ 0.609
ENC001067 0.296 D09FAZ 0.571
ENC001062 0.286 D01BYB 0.545
ENC003068 0.286 D0R5RR 0.543
ENC005365 0.280 D0XE1C 0.523
*Note: the compound similarity was calculated by RDKIT.