(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C22H19N7O3 — CID 23584457

IUPAC(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1nc(C#Cc1ccc(-c3ccccn3)nc1)n2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C22H19N7O3/c23-21-20-22(27-12-26-21)29(19-9-16(31)17(11-30)32-19)18(28-20)7-5-13-4-6-15(25-10-13)14-3-1-2-8-24-14/h1-4,6,8,10,12,16-17,19,30-31H,9,11H2,(H2,23,26,27)/t16-,17+,19+/m0/s1
InChIKeyPKADJWXADHJPBM-YQVWRLOYSA-N
MW429.44 g/mol
LogP0.91
Rot. Bonds3

About (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 23584457) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID23584457
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1nc(C#Cc1ccc(-c3ccccn3)nc1)n2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C22H19N7O3/c23-21-20-22(27-12-26-21)29(19-9-16(31)17(11-30)32-19)18(28-20)7-5-13-4-6-15(25-10-13)14-3-1-2-8-24-14/h1-4,6,8,10,12,16-17,19,30-31H,9,11H2,(H2,23,26,27)/t16-,17+,19+/m0/s1
InChIKeyPKADJWXADHJPBM-YQVWRLOYSA-N
XLogP0.91
TPSA145.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584681
(2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584459
(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512593
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-methylphenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24877943
(2R,3S,5R)-5-[4-amino-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 25034080
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 23584457) is (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1nc(C#Cc1ccc(-c3ccccn3)nc1)n2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is PKADJWXADHJPBM-YQVWRLOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c23-21-20-22(27-12-26-21)29(19-9-16(31)17(11-30)32-19)18(28-20)7-5-13-4-6-15(25-10-13)14-3-1-2-8-24-14/h1-4,6,8,10,12,16-17,19,30-31H,9,11H2,(H2,23,26,27)/t16-,17+,19+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 429.44 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 23584457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).