ISDA: 9SP3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JPE

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn([C@H]3CC[C@@H](c4c[nH]nn4)O3)c2n1

InChI: InChI=1S/C11H11N7O/c1-2-10(19-9(1)7-4-15-17-16-7)18-6-14-8-3-12-5-13-11(8)18/h3-6,9-10H,1-2H2,(H,15,16,17)/t9-,10+/m0/s1

InChI Key: NDSCRIHKEOYGSM-VHSXEESVSA-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	4-[4-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,3-triazol-1-yl]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H18N8O5/c16-13-9-14(18-5-17-13)23(6-19-9)15-11(27)10(26)12(28-15)7-4-22(21-20-7)3-1-2-8(24)25/h4-6,10-12,15,26-27H,1-3H2,(H,24,25)(H2,16,17,18)/t10-,11+,12+,15+/m0/s1
InChIKey	InChI	1.06	QMPDUCMQIZYBFZ-FUTJPDQTSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)c4cn(CCCC(O)=O)nn4
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)c4cn(CCCC(O)=O)nn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(nnn1CCCC(=O)O)[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(nnn1CCCC(=O)O)C2C(C(C(O2)n3cnc4c3ncnc4N)O)O