ISDA: 3DR7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GPD

IUPAC Name: (2R,3S,5S,6R)-5-amino-3-hydroxy-6-methyl-oxan-2-yl

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)O[C@@H]2CCCCO2)O1

InChI: InChI=1S/C15H22N4O8P2/c20-15-13-14(16-8-17-15)19(9-18-13)11-5-4-10(25-11)7-24-28(21)27-29(22)26-12-3-1-2-6-23-12/h8-12,28-29H,1-7H2,(H,16,17,20)/t10-,11+,12+/m0/s1

InChI Key: DAYKFFOVCHXBSL-QJPTWQEYSA-N

Physiochemical Descriptor:

Formula: C16 H26 N6 O13 P2

Molecular weight: 572.358

Hydrogen Bond Acceptor: 18

Hydrogen Bond Donor: 8

Rotatable Bonds: 16

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2R,3S,5S,6R)-5-amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits	1.5.0	[(2R,3S,5S,6R)-5-amino-3-hydroxy-6-methyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(OC1OC(C(N)CC1O)C)(O)OP(=O)(O)OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1O[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)C[C@@H]1N
SMILES	CACTVS	3.341	C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)C[CH]1N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1[C@H](C[C@@H]([C@H](O1)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)N
SMILES	OpenEye OEToolkits	1.5.0	CC1C(CC(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)N
InChI	InChI	1.03	InChI=1S/C16H26N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-8,10-11,14-15,23-25H,2-3,17H2,1H3,(H,27,28)(H,29,30)(H3,18,20,21,26)/t5-,6+,7+,8-,10-,11-,14-,15-/m1/s1
InChIKey	InChI	1.03	DRNSMVBRYJDNAT-CYCRINRGSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	135566437
ZINC	ZINC000058661248

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