ISDA: 7TUX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YBM

IUPAC Name: [(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2[nH]ccc2n1

InChI: InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H

InChI Key: KDOPAZIWBAHVJB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H18 N5 O5 P

Molecular weight: 331.265

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 7

Rotatable Bonds: 12

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid
OpenEye OEToolkits	2.0.7	[(3~{S})-3-[(2-azanyl-4-oxidanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-oxidanyl-butyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)CCC(CO)NCc1c[NH]c2c(O)nc(N)nc21
InChI	InChI	1.03	InChI=1S/C11H18N5O5P/c12-11-15-8-6(4-14-9(8)10(18)16-11)3-13-7(5-17)1-2-22(19,20)21/h4,7,13-14,17H,1-3,5H2,(H2,19,20,21)(H3,12,15,16,18)/t7-/m0/s1
InChIKey	InChI	1.03	WDBHHLGLZFXXDD-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(O)c2[nH]cc(CN[C@H](CO)CC[P](O)(O)=O)c2n1
SMILES	CACTVS	3.385	Nc1nc(O)c2[nH]cc(CN[CH](CO)CC[P](O)(O)=O)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)c(nc(n2)N)O)CN[C@@H](CCP(=O)(O)O)CO
SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)c(nc(n2)N)O)CNC(CCP(=O)(O)O)CO

Chemical Database Mapping

Database	Reference ID
PubChem	165618877