ISDA: 7LNG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TG

IUPAC Name: (3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl dihydrogen phosphate

Formal Charge: 0

Type: RNA linking

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1nc[nH]c2c1ncn2[C@H]1CCCO1

InChI: InChI=1S/C9H10N4O2/c14-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-15-6/h4-6H,1-3H2,(H,10,11,14)/t6-/m1/s1

InChI Key: JBXHFRZBULGPSC-ZCFIWIBFSA-N

Physiochemical Descriptor:

Formula: C9 H12 N5 O7 P

Molecular weight: 333.195

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 5

Rotatable Bonds: 7

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl dihydrogen phosphate
OpenEye OEToolkits	3.1.0.0	[(3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OC1COC(n2cnc3c2NC(N)=NC3=O)C1O
InChI	InChI	1.06	InChI=1S/C9H12N5O7P/c10-9-12-6-4(7(16)13-9)11-2-14(6)8-5(15)3(1-20-8)21-22(17,18)19/h2-3,5,8,15H,1H2,(H2,17,18,19)(H3,10,12,13,16)/t3-,5+,8+/m0/s1
InChIKey	InChI	1.06	VUXXJAQCUYFTOP-OTEWCHCRSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=NC(=O)c2ncn([C@@H]3OC[C@H](O[P](O)(O)=O)[C@H]3O)c2N1
SMILES	CACTVS	3.385	NC1=NC(=O)c2ncn([CH]3OC[CH](O[P](O)(O)=O)[CH]3O)c2N1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1nc2c(n1[C@H]3[C@@H]([C@H](CO3)OP(=O)(O)O)O)NC(=NC2=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1nc2c(n1C3C(C(CO3)OP(=O)(O)O)O)NC(=NC2=O)N