ISDA: 9HVT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IXW

IUPAC Name: [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-6-propan-2-yl-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccn([C@H]2CCCO2)c(=O)[nH]1

InChI: InChI=1S/C8H10N2O3/c11-6-3-4-10(8(12)9-6)7-2-1-5-13-7/h3-4,7H,1-2,5H2,(H,9,11,12)/t7-/m1/s1

InChI Key: CWWIKVUHBBTKHC-SSDOTTSWSA-N

Physiochemical Descriptor:

Formula: C12 H19 N2 O9 P

Molecular weight: 366.261

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 5

Rotatable Bonds: 11

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-6-propan-2-yl-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H19N2O9P/c1-5(2)6-3-8(15)13-12(18)14(6)11-10(17)9(16)7(23-11)4-22-24(19,20)21/h3,5,7,9-11,16-17H,4H2,1-2H3,(H,13,15,18)(H2,19,20,21)/t7-,9-,10-,11-/m1/s1
InChIKey	InChI	1.06	FEZVCGKAYQTJKD-QCNRFFRDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
SMILES	CACTVS	3.385	CC(C)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O

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