ISDA: 26SL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MHZ

IUPAC Name: 9-[(2~{S},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3~{H}-purine-2,6-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(=O)c2ncn([C@@H]3CCCO3)c2[nH]1

InChI: InChI=1S/C9H10N4O3/c14-8-6-7(11-9(15)12-8)13(4-10-6)5-2-1-3-16-5/h4-5H,1-3H2,(H2,11,12,14,15)/t5-/m0/s1

InChI Key: OQOJIIPEEFHULF-YFKPBYRVSA-N

Physiochemical Descriptor:

Formula: C10 H12 N4 O6

Molecular weight: 284.225

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-[(2~{S},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3~{H}-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6+,9-/m0/s1
InChIKey	InChI	1.06	UBORTCNDUKBEOP-HJGQOHIQSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)n2cnc3C(=O)NC(=O)Nc23
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nc2c(n1[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)NC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O