ISDA: 9RHO

A1JGA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JGA

IUPAC Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] methyl hydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ccc(C3CCCO3)n2n1

InChI: InChI=1S/C10H11N3O/c1-2-10(14-5-1)9-4-3-8-6-11-7-12-13(8)9/h3-4,6-7,10H,1-2,5H2/t10-/m1/s1

InChI Key: YFJDKFOJCAWFQV-SNVBAGLBSA-N

Physiochemical Descriptor:

Formula: C13 H17 N5 O10 P2

Molecular weight: 465.249

Hydrogen Bond Acceptor: 15

Hydrogen Bond Donor: 5

Rotatable Bonds: 13

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] methyl hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H17N5O10P2/c1-25-29(21,22)28-30(23,24)26-4-8-10(19)11(20)13(5-14,27-8)9-3-2-7-12(15)16-6-17-18(7)9/h2-3,6,8,10-11,19-20H,4H2,1H3,(H,21,22)(H,23,24)(H2,15,16,17)/t8-,10-,11-,13+/m1/s1
InChIKey	InChI	1.06	LHSHZBZZZUSBLE-VUXODMRMSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c2ccc3n2ncnc3N
SMILES	CACTVS	3.385	CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[C](C#N)([CH](O)[CH]1O)c2ccc3n2ncnc3N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)c2ccc3n2ncnc3N)O)O
SMILES	OpenEye OEToolkits	2.0.7	COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)(C#N)c2ccc3n2ncnc3N)O)O

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