NPs Basic Information

Name
Thymidine
Molecular Formula C10H14N2O5
IUPAC Name*
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
InChIKey
IQFYYKKMVGJFEH-XLPZGREQSA-N
Synonyms
thymidine; 50-89-5; deoxythymidine; 2'-Deoxythymidine; Thymidin; 5-Methyldeoxyuridine; Beta-Thymidine; DThyd; 5-Methyl-2'-deoxyuridine; Thymine-2-desoxyriboside; 5-Methyldeoxyurindine; Deoxyribothymidine; Thymine-2-deoxyriboside; Thyminedeoxyriboside; Thymine deoxyriboside; dThd; 2'-thymidine; Uridine, 2'-deoxy-5-methyl-; dT; Doxribtimine; thymine 2'-deoxyriboside; 2'-deoxy-5-methyluridine; AI3-52267; beta-D-Ribofuranoside, thymine-1 2-deoxy-; 157049-39-3; NSC 21548; 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione; CHEBI:17748; 1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione; 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-; Thymine 2-desoxyriboside; VC2W18DGKR; 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; 1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione; NSC-21548; [3H]-Thymidine; NCGC00142484-03; MFCD00006537; alpha-tritiated thymidine; 146183-25-7; 157049-40-6; THM; 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione; 1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione (Thymidine); 1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-furan-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione; CCRIS 1283; EINECS 200-070-4; UNII-VC2W18DGKR; deoxyribosylthymine; 4qsv; Thymidinedeoxyriboside; 1w2g; Thymidine, >=99%; BDBM1; THYMIDINE [MI]; THYMIDINE [INCI]; Thymidine (8CI,9CI); DSSTox_CID_3661; DOXRIBTIMINE [INN]; bmse000244; Epitope ID:138113; THYMIDINE [MART.]; DOXRIBTIMINE [USAN]; EC 200-070-4; THYMIDINE [WHO-DD]; THYMIDINE [WHO-IP]; 2'-deoxy-5-methyl-Uridine; DSSTox_RID_77133; DSSTox_GSID_23661; SCHEMBL19894; 50-88-4; 2'-dT; CHEMBL52609; GTPL4718; DTXSID5023661; ZINC25672; IMPURITY C [EP IMPURITY]; ACT03217; HY-N1150; STR05630; Thymidine, >=99.0% (HPLC); Tox21_111560; HG1139; s4803; AKOS015895360; STAVUDINE IMPURITY C [WHO-IP]; thymine-1 2-deoxy-b-D-Ribofuranoside; AC-1475; AM83949; CCG-266886; CS-W019644; DB04485; CAS-50-89-5; DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE; NCGC00142484-01; 1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-dihydropyri midine-2,4-dione; STAVUDINE IMPURITY C [EP IMPURITY]; Thymidine, Vetec(TM) reagent grade, 99%; DB-030432; ZIDOVUDINE IMPURITY E [EP IMPURITY]; T0233; thymine-1 2-deoxy-beta-delta-Ribofuranoside; MT-1621 COMPONENT 2'-DEOXYTHYMIDINE; 1-(2-Deoxy-A-D-ribofuranosyl)-5-methyluracil; 1-(2-Deoxy-beta-ribofuranosyl)-5-methyluracil; C00214; EN300-378408; A828337; Q422464; SR-01000883981; (1-[2-Deoxy-beta-D-ribofuranosyl]-5-methyluracil); 1-(2-Deoxy-.beta.-D-ribofuranosyl)-5-methyluracil; J-700251; SR-01000883981-1; BRD-K28309349-001-02-4; Q27124084; D7E43A69-265B-4DAA-BC8F-193FB357140F; Thymidine, powder, BioReagent, suitable for cell culture; Z1741976665; 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione; 1-(2-Deoxy-b-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione; 1-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione; 1-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione; 1-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE [WHO-IP]; 1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil; 1-(2-Deoxy-beta-D-ribofuranosyl)thymine; Thymine deoxyriboside; 2'-Deoxythymidine; 5-Methyldeoxyuridine; 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione; 1211376-53-2
CAS 146183-25-7
PubChem CID 5789
ChEMBL ID CHEMBL52609
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Nucleosides, nucleotides,
      • Class: Pyrimidine nucleosides
        • Subclass: Pyrimidine 2'-deoxyribonu
          • Direct Parent: Pyrimidine 2'-deoxyribonu

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: 242.23 ALogp: -1.2
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 99.1 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.755 MDCK Permeability: 0.00017833
Pgp-inhibitor: 0.001 Pgp-substrate: 0.145
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.384 Plasma Protein Binding (PPB): 11.86%
Volume Distribution (VD): 0.563 Fu: 78.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.218
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.365
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.109
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.162

ADMET: Excretion

Clearance (CL): 8.901 Half-life (T1/2): 0.906

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.948
Drug-inuced Liver Injury (DILI): 0.984 AMES Toxicity: 0.228
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.074
Skin Sensitization: 0.102 Carcinogencity: 0.118
Eye Corrosion: 0.003 Eye Irritation: 0.023
Respiratory Toxicity: 0.01
*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
ENC000126 0.394 D0CL9S 1.000
ENC001221 0.339 D09PZO 0.769
ENC005638 0.326 D0TS1Z 0.769
ENC005639 0.326 D0R2KF 0.732
ENC002576 0.316 D01XYJ 0.690
ENC000944 0.296 D05RHI 0.678
ENC000063 0.273 D0Z8EX 0.525
ENC005481 0.261 D0X5XU 0.475
ENC003178 0.250 D03TGJ 0.429
ENC002632 0.248 D03KXY 0.400
*Note: the compound similarity was calculated by RDKIT.