ISDA: 3K8T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 2A5

IUPAC Name: 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn([C@H]3CCCO3)c2n1

InChI: InChI=1S/C9H10N4O/c1-2-8(14-3-1)13-6-12-7-4-10-5-11-9(7)13/h4-6,8H,1-3H2/t8-/m1/s1

InChI Key: DAKONNSVCLKUJN-MRVPVSSYSA-N

Physiochemical Descriptor:

Formula: C12 H19 N5 O10 P2

Molecular weight: 455.254

Hydrogen Bond Acceptor: 15

Hydrogen Bond Donor: 6

Rotatable Bonds: 14

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits	1.5.0	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-hydroxyethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(OP(=O)(O)O)OCC3OC(n2cnc1c(ncnc12)N)C(C3O)CCO
SMILES_CANONICAL	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3CCO
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3CCO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)CCO)N
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)CCO)N
InChI	InChI	1.03	InChI=1S/C12H19N5O10P2/c13-10-8-11(15-4-14-10)17(5-16-8)12-6(1-2-18)9(19)7(26-12)3-25-29(23,24)27-28(20,21)22/h4-7,9,12,18-19H,1-3H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,7-,9+,12-/m1/s1
InChIKey	InChI	1.03	RHTGRZKDKXTTPI-PNFUHCLESA-N

Chemical Database Mapping

Database	Reference ID
PubChem	44626338
ZINC	ZINC000058632958