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name Structure Reference Source Properties Activities Metabolism

Thymine

AlkaPlorer ID: AK013926

Synonym: None

IUPAC Name: 5-methyl-1H-pyrimidine-2,4-dione

Structure

SMILES: CC1=CN=C(O)N=C1O

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InChI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

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InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Crocus sativus Crocus Iridaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 126.11499999999998

TPSA？: 66.24000000000001

MolLogP？: 0.1962199999999998

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris MDCK IC50 100.0 ug.mL-1 10.1016/j.bmc.2010.07.017
Chlorocebus sabaeus Vero IC50 100000.0 nM 10.1016/j.bmcl.2004.02.031
Homo sapiens ATPase family AAA domain-containing protein 2 Kd 10000000.0 nM 10.1039/C4MD00237G
Homo sapiens CCRF-CEM IC50 100000.0 nM 10.1016/j.bmcl.2004.02.031
Homo sapiens KB Activity nan None 10.1021/np900539j
Influenza A virus Influenza A virus EC50 100.0 ug.mL-1 10.1016/j.bmc.2010.07.017
Influenza B virus Influenza B virus EC50 100.0 ug.mL-1 10.1016/j.bmc.2010.07.017
Mus musculus B16 Activity nan None 10.1021/jm00217a009
Mus musculus P388 Activity nan None 10.1021/jm00217a009
Mus musculus Thymidine phosphorylase Ki 347000000.0 nM 10.1016/j.bmcl.2003.08.010
Rattus norvegicus W256 Activity nan None 10.1021/jm00217a009
None ADMET EC50 nan nM 10.1016/j.bmcl.2004.02.031
None ADMET EC90 nan None 10.1016/j.bmcl.2004.02.031
None ADMET IC50 100000.0 nM 10.1016/j.bmcl.2004.02.031

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001065 *[C@H]1C[C@H](O)[C@@H](CO)O1.Cc1c[nH]c(=O)[nH]c1=O>>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O MNXR182919
AKRT001340 C/C(=C/NC(N)=O)C(=O)OO>>Cc1c[nH]c(=O)[nH]c1=O MNXR192279
AKRT007028 CC1C(=O)NC(=O)NC1=O>>Cc1c[nH]c(=O)[nH]c1=O R01413
AKRT007039 CC1CNC(=O)NC1=O>>Cc1c[nH]c(=O)[nH]c1=O RXN0-6565
AKRT012998 C[C@@H]1CNC(=O)NC1=O>>Cc1c[nH]c(=O)[nH]c1=O R01415
AKRT014846 Cc1c[nH]c(=O)[nH]c1=N>>Cc1c[nH]c(=O)[nH]c1=O enzymemap_79051
AKRT014847 Cc1c[nH]c(=O)[nH]c1=O.O=C(O)CCC(=O)C(=O)O>>O=C(O)CCC(=O)O.O=C=O.O=c1[nH]cc(CO)c(=O)[nH]1 None
AKRT014848 Cc1c[nH]c(=O)[nH]c1=O.O=P(O)(O)OC1C[C@H](O)[C@@H](CO)O1>>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O enzymemap_38803
AKRT014849 Cc1c[nH]c(=O)[nH]c1=O.O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1>>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O R01570
AKRT014850 Cc1c[nH]c(=O)[nH]c1=O.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O MNXR136579
AKRT014851 Cc1c[nH]c(=O)[nH]c1=O.O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1>>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O enzymemap_38612
AKRT014852 Cc1c[nH]c(=O)[nH]c1=O.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O RXN-22630
AKRT014853 Cc1c[nH]c(=O)[nH]c1=O>>C/C(=C/NC(N)=O)C(=O)O 62364
AKRT014854 Cc1c[nH]c(=O)[nH]c1=O>>CC1C(=O)NC(=O)NC1=O R01413
AKRT014855 Cc1c[nH]c(=O)[nH]c1=O>>CC1CNC(=O)NC1=O RXN-11209
AKRT014856 Cc1c[nH]c(=O)[nH]c1=O>>C[C@@H]1CNC(=O)NC1=O R01415
AKRT014857 Cc1c[nH]c(=O)[nH]c1=O>>C[c-]1c(=O)[nH]c(=O)[nH]c1=O RXN-8646
AKRT014858 Cc1c[nH]c(=O)[nH]c1=O>>O=c1[nH]cc(CO)c(=O)[nH]1 THYMINE-DIOXYGENASE-RXN
AKRT014859 Cc1c[nH]c(=O)[nH]c1=O>>O=c1cc[nH]c(=O)[nH]1 enzymemap_38612
AKRT014860 Cc1c[nH]c(=O)nc1N>>Cc1c[nH]c(=O)[nH]c1=O R01411
AKRT015103 Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.O=c1cc[nH]c(=O)[nH]1>>Cc1c[nH]c(=O)[nH]c1=O enzymemap_39129
AKRT015104 Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O>>Cc1c[nH]c(=O)[nH]c1=O THYM-PHOSPH-RXN
AKRT015105 Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O>>Cc1c[nH]c(=O)[nH]c1=O.O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1 None
AKRT015125 Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O>>Cc1c[nH]c(=O)[nH]c1=O R12956
AKRT015252 Cc1cnc(=O)[nH]c1N>>Cc1c[nH]c(=O)[nH]c1=O RXN-14197
AKRT024156 O=c1[nH]cc(CC2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Cc1c[nH]c(=O)[nH]c1=O enzymemap_38576