NPs Basic Information

Name
Adenine
Molecular Formula C5H5N5
IUPAC Name*
7H-purin-6-amine
SMILES
C1=NC2=NC=NC(=C2N1)N
InChI
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKey
GFFGJBXGBJISGV-UHFFFAOYSA-N
Synonyms
adenine; 73-24-5; 1H-Purin-6-amine; 6-Aminopurine; 9H-Purin-6-amine; 7H-Purin-6-amine; Vitamin B4; Adenin; Adeninimine; Leuco-4; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 1,6-Dihydro-6-iminopurine; 3,6-Dihydro-6-iminopurine; Purine, 6-amino-; USAF CB-18; 1H-Purine, 6-amino; Adenine [JAN]; ADE; 9H-Purine, 1,6-dihydro-6-imino-; 1H-Purine-6-amine; CCRIS 2556; AI3-50679; 3H-Purin-6(7H)-imine; NSC 14666; 9H-Purine-6-amine; 9H-purin-6-ylamine; 134434-48-3; CHEBI:16708; 1H-Purine, 6-amino-; MFCD00041790; NSC-14666; 6H-Purin-6-imine, 3,9-dihydro-, (Z)- (9CI); CHEMBL226345; 134434-49-4; 134454-76-5; 66224-66-6; JAC85A2161; 6H-Purin-6-imine, 1,7-dihydro-, (Z)- (9CI); 6H-Purin-6-imine, 1,9-dihydro-, (E)- (9CI); 6H-Purin-6-imine, 3,7-dihydro-, (Z)- (9CI); (Z)-3,9-Dihydro-6H-purin-6-imine; 134461-75-9; 71660-29-2; NCGC00094856-01; Pedatisectine B; DSSTox_CID_2557; DSSTox_RID_76627; DSSTox_GSID_22557; adenine-ring; CAS-73-24-5; Leucon (TN); Adenine (8CI); Adenine (JAN/USP); Adenine [USP:JAN]; SR-05000001754; 6-Aminopurine (Adenine); EINECS 200-796-1; 1H-purin-6(9H)-imine; 1H-Purin-6-amine (9CI); 3H-Purin-6-amine (9CI); UNII-JAC85A2161; 3h-adenine; 6-amino purine; 6-amino-Purine; purin-6-amine; 1jys; 1nli; 1wei; 2pqj; 3kpv; [3H]adenine; Adenine, 1; Adenine,(S); ALBB-005925; 7H-purin-6-ylamine; 71660-30-5; (S)-Norfluoxetine-d5; 9H-Purin-6-yl-amin; Adenine-[15N2]; Spectrum_001106; 2p8n; starbld0001134; 9H-Purin-6-yl-amine; ADENINE [VANDF]; Adenine-[8-13C]; SpecPlus_000535; ADENINE [INCI]; Adenine, >=99%; 9H-Purin-6-amine #; ADENINE [MI]; ADENINE [MART.]; Spectrum2_000583; Spectrum3_000616; Spectrum4_001891; Spectrum5_000542; ADENINE [USP-RS]; ADENINE [WHO-DD]; 6-Aminopurine;Vitamin B4; bmse000060; bmse000861; bmse000995; Epitope ID:140097; Adenine, cell culture grade; SCHEMBL8110; Oprea1_057274; US9138393, Adenine; US9144538, Adenine; BSPBio_002152; KBioGR_002447; KBioGR_002562; KBioSS_001586; KBioSS_002571; ZINC882; MLS001066342; DivK1c_006631; SPECTRUM1500807; SPBio_000426; ADENINE [EP MONOGRAPH]; ADENINE [USP IMPURITY]; GTPL4788; ADENINE [USP MONOGRAPH]; 9H-Purine,6-dihydro-6-imino-; DTXSID6022557; BDBM33218; KBio1_001575; KBio2_001586; KBio2_002562; KBio2_004154; KBio2_005130; KBio2_006722; KBio2_007698; KBio3_001652; KBio3_003040; 1,9-Dihydro-6H-purin-6-imine; Adenine 100 microg/mL in Water; cMAP_000085; 7H-Purin-6-amine, min. 95%; BCPP000433; BDBM181146; HMS1921I14; HMS2092K20; HMS2269I04; Pharmakon1600-01500807; BCP02865; HY-B0152; NSC14666; VCA70030; Tox21_111348; Tox21_302108; BBL007925; CCG-38506; NSC757793; s1981; STK387542; WLN: T56 BM DN FN HNJ IZ; AKOS000118903; AKOS005171607; Tox21_111348_1; AC-2028; AM83908; BCP9000233; CS-1984; DB00173; NSC-757793; SDCCGMLS-0066584.P001; NCGC00094856-02; NCGC00094856-03; NCGC00094856-05; NCGC00255120-01; 1217770-71-2; AS-11841; BL008313; NCI60_000998; SMR000471871; ADENOSINE IMPURITY A [EP IMPURITY]; SBI-0052324.P002; Adenine, Vetec(TM) reagent grade, >=99%; DB-013503; A0149; FT-0620943; FT-0656198; EN300-21472; 73A245; Adenine, suitable for cell culture, BioReagent; C00147; D00034; P50008; Q15277; Z-1043; AB00052833-18; AB00052833-19; AB00052833_20; AB00052833_22; AB00052833_23; AB00052833_24; A935233; Q-200595; SR-05000001754-1; SR-05000001754-2; W-106856; Adenine, BioReagent, plant cell culture tested, >=99%; Adenine, European Pharmacopoeia (EP) Reference Standard; F0001-1848; Z104498572; 6379C0E0-C1BB-4087-96C5-1DE281B8EA4C; Adenine, United States Pharmacopeia (USP) Reference Standard; Adenine, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 73-24-5
PubChem CID 190
ChEMBL ID CHEMBL226345
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Imidazopyrimidines
        • Subclass: Purines and purine deriva
          • Direct Parent: 6-aminopurines

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: 135.13 ALogp: -0.1
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 80.5 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.546

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.072 MDCK Permeability: 0.00000429
Pgp-inhibitor: 0 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.828
30% Bioavailability (F30%): 0.379

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.288 Plasma Protein Binding (PPB): 11.43%
Volume Distribution (VD): 1.006 Fu: 79.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.13 CYP1A2-substrate: 0.536
CYP2C19-inhibitor: 0.16 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.347
CYP2D6-inhibitor: 0.395 CYP2D6-substrate: 0.077
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.224

ADMET: Excretion

Clearance (CL): 7.729 Half-life (T1/2): 0.925

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.937
Drug-inuced Liver Injury (DILI): 0.973 AMES Toxicity: 0.346
Rat Oral Acute Toxicity: 0.983 Maximum Recommended Daily Dose: 0.061
Skin Sensitization: 0.928 Carcinogencity: 0.032
Eye Corrosion: 0.021 Eye Irritation: 0.976
Respiratory Toxicity: 0.979
*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
ENC000352 0.308 D08IBS 1.000
ENC000721 0.289 D03OIW 0.426
ENC000635 0.262 D07QCE 0.383
ENC002667 0.250 D09UZO 0.349
ENC000322 0.189 D02ZXM 0.333
ENC000599 0.186 D0D9HW 0.266
ENC000784 0.184 D06IAR 0.262
ENC005790 0.181 D0NI0C 0.262
ENC001032 0.177 D04KYY 0.261
ENC000577 0.174 D0RU0O 0.247
*Note: the compound similarity was calculated by RDKIT.