Structural Complex
Chemical ID: TD7
IUPAC Name: (4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1SC=CN1Cc1cncnc1
InChI: InChI=1S/C9H9N3S/c1-8-12(2-3-13-8)6-9-4-10-7-11-5-9/h2-5,7H,1,6H2
InChI Key: ODRFATAWVYUORR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C16 H24 N4 O10 P2 S
Molecular weight: 526.395
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 6
Rotatable Bonds: 18
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 10.04 (4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid
OpenEye OEToolkits 1.6.1 4-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazol-2-ylidene]-4-hydroxy-butanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CCC(=O)O)N(C=1C)Cc2cnc(nc2N)C
SMILES_CANONICAL CACTVS 3.352 Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S\C2=C(\O)CCC(O)=O)C)c(N)n1
SMILES CACTVS 3.352 Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CCC(O)=O)C)c(N)n1
SMILES_CANONICAL OpenEye OEToolkits 1.6.1 Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CCC(=O)O)O)CCO[P@](=O)(O)OP(=O)(O)O)C
SMILES OpenEye OEToolkits 1.6.1 Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O)C
InChI InChI 1.03 InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26)/b16-12+
InChIKey InChI 1.03 VGWJMSNWDAXPBE-FOWTUZBSSA-N
Chemical Database Mapping
Database Reference ID
PubChem 53322931
ZINC ZINC000103557812
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