Structural Complex
Chemical ID: S96
IUPAC Name: (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1csc(-c2ccnc3c2ncn3[C@H]2CCCO2)c1
InChI: InChI=1S/C14H13N3OS/c1-4-12(18-7-1)17-9-16-13-10(5-6-15-14(13)17)11-3-2-8-19-11/h2-3,5-6,8-9,12H,1,4,7H2/t12-/m1/s1
InChI Key: FMBOJAHSAOXJLG-GFCCVEGCSA-N
Physiochemical Descriptor:
Formula: C15 H18 N3 O13 P3 S
Molecular weight: 573.302
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 6
Rotatable Bonds: 15
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 12.01 (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R})-3,4-bis(oxidanyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)n1cnc2c(ccnc21)c1cccs1
InChI InChI 1.06 InChI=1S/C15H18N3O13P3S/c19-12-9(6-28-33(24,25)31-34(26,27)30-32(21,22)23)29-15(13(12)20)18-7-17-11-8(3-4-16-14(11)18)10-2-1-5-35-10/h1-5,7,9,12-13,15,19-20H,6H2,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,12-,13-,15-/m1/s1
InChIKey InChI 1.06 SAOUNFXHOUBCDP-QGMIFYJMSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(ccnc23)c4sccc4
SMILES CACTVS 3.385 O[CH]1[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(ccnc23)c4sccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(sc1)c2ccnc3c2ncn3C4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)c2ccnc3c2ncn3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 87396218
SureChEMBL 2492629
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