Structural Complex
Chemical ID: G1R
IUPAC Name: [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO[PH](=O)O[PH](=O)OC[C@@H]2CCCO2)O1
InChI: InChI=1S/C15H22N4O8P2/c20-15-13-14(16-8-17-15)19(9-18-13)12-4-3-11(26-12)7-25-29(22)27-28(21)24-6-10-2-1-5-23-10/h8-12,28-29H,1-7H2,(H,16,17,20)/t10-,11-,12+/m0/s1
InChI Key: RMNWDBNUPROSRW-SDDRHHMPSA-N
Physiochemical Descriptor:
Formula: C15 H23 N5 O15 P2
Molecular weight: 575.315
Hydrogen Bond Acceptor: 19
Hydrogen Bond Donor: 9
Rotatable Bonds: 17
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 10.04 [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC3OC(O)C(O)C3O)N
SMILES_CANONICAL CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O
SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N=C(NC2=O)N
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N=C(NC2=O)N
InChI InChI 1.03 InChI=1S/C15H23N5O15P2/c16-15-18-11-6(12(25)19-15)17-3-20(11)13-9(23)7(21)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(22)10(24)14(26)34-5/h3-5,7-10,13-14,21-24,26H,1-2H2,(H,27,28)(H,29,30)(H3,16,18,19,25)/t4-,5-,7+,8-,9-,10-,13-,14+/m1/s1
InChIKey InChI 1.03 JSQOXYZOPSTQIZ-NQRHNBEYSA-N
Chemical Database Mapping
Database Reference ID
PubChem 135412775
ZINC ZINC000058638482
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