ISDA: 9SP1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JPC

IUPAC Name: (2~{R},3~{S},4~{R},5~{R})-2-[[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

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: C13 H17 N9 O3

Molecular weight: 347.333

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{S},4~{R},5~{R})-2-[[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H17N9O3/c14-1-6-2-21(20-19-6)3-7-9(23)10(24)13(25-7)22-5-18-8-11(15)16-4-17-12(8)22/h2,4-5,7,9-10,13,23-24H,1,3,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey	InChI	1.06	NFSJJKJBIKSLTB-QYVSTXNMSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1cn(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)nn1
SMILES	CACTVS	3.385	NCc1cn(C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(nnn1C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CN
SMILES	OpenEye OEToolkits	2.0.7	c1c(nnn1CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CN