ISDA: 9SP0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JPB

IUPAC Name: 4-[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]butanoic 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: C16 H20 N8 O5

Molecular weight: 404.381

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[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]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H20N8O5/c17-14-11-15(19-6-18-14)24(7-20-11)16-13(28)12(27)9(29-16)5-23-4-8(21-22-23)2-1-3-10(25)26/h4,6-7,9,12-13,16,27-28H,1-3,5H2,(H,25,26)(H2,17,18,19)/t9-,12-,13-,16-/m1/s1
InChIKey	InChI	1.06	WPSRNWLDNKAZAN-RVXWVPLUSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CCCC(O)=O)nn4)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CCCC(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)CCCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(nnn1CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCC(=O)O