ISDA: 9Q0N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CQ3

IUPAC Name: 6-(methylsulfanyl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn([C@H]3CCCO3)c2n1

InChI: InChI=1S/C9H10N4O/c1-2-8(14-3-1)13-6-12-7-4-10-5-11-9(7)13/h4-6,8H,1-3H2/t8-/m1/s1

InChI Key: DAKONNSVCLKUJN-MRVPVSSYSA-N

Physiochemical Descriptor:

Formula: C11 H15 N4 O7 P S

Molecular weight: 378.298

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-(methylsulfanyl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine
OpenEye OEToolkits	3.1.0.0	[(2~{R},3~{S},4~{R},5~{R})-5-(6-methylsulfanylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OCC1OC(n2cnc3c2ncnc3SC)C(O)C1O
InChI	InChI	1.06	InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKey	InChI	1.06	BMYFUCYXRGTQQL-IOSLPCCCSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	CSc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O

Chemical Database Mapping