ISDA: 9SOZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JPA

IUPAC Name: 3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cn(C[C@@H]2CC[C@H](n3cnc4cncnc43)O2)nn1

InChI: InChI=1S/C12H13N7O/c1-2-11(20-9(1)6-18-4-3-16-17-18)19-8-15-10-5-13-7-14-12(10)19/h3-5,7-9,11H,1-2,6H2/t9-,11+/m0/s1

InChI Key: XSWGMXNVQKNUEM-GXSJLCMTSA-N

Physiochemical Descriptor:

Formula: C15 H18 N8 O5

Molecular weight: 390.354

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H18N8O5/c16-13-10-14(18-5-17-13)23(6-19-10)15-12(27)11(26)8(28-15)4-22-3-7(20-21-22)1-2-9(24)25/h3,5-6,8,11-12,15,26-27H,1-2,4H2,(H,24,25)(H2,16,17,18)/t8-,11-,12-,15-/m1/s1
InChIKey	InChI	1.06	IIHZOVZRHFMWMJ-PMXXHBEXSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CCC(O)=O)nn4)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CCC(O)=O)nn4)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(nnn1C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(nnn1CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(=O)O