(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol

C13H14ClN5O2 — CID 138678526

IUPAC(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
SMILESC#C[C@]1(CO)C[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C13H14ClN5O2/c1-2-13(5-20)4-7(3-8(13)21)19-6-16-9-10(15)17-12(14)18-11(9)19/h1,6-8,20-21H,3-5H2,(H2,15,17,18)/t7-,8-,13+/m0/s1
InChIKeyPDIXLVQZOFDXLW-UVPNAGLESA-N
MW307.74 g/mol
LogP0.37
Rot. Bonds2

About (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol

(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 138678526) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID138678526
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
SMILESC#C[C@]1(CO)C[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C13H14ClN5O2/c1-2-13(5-20)4-7(3-8(13)21)19-6-16-9-10(15)17-12(14)18-11(9)19/h1,6-8,20-21H,3-5H2,(H2,15,17,18)/t7-,8-,13+/m0/s1
InChIKeyPDIXLVQZOFDXLW-UVPNAGLESA-N
XLogP0.37
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-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

(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
CID 138678544
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
2-chloro-9-(3-methylidenecyclobutyl)purin-6-amine
CID 134895588
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
[(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium
CID 138721937
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
acetylene;[5-(6-amino-2-chloropurin-9-yl)oxolan-2-yl]methanol
CID 163227421
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 512679
[4-(6-amino-2-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145907

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol (CID 138678526) is (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol is C#C[C@]1(CO)C[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is PDIXLVQZOFDXLW-UVPNAGLESA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-2-13(5-20)4-7(3-8(13)21)19-6-16-9-10(15)17-12(14)18-11(9)19/h1,6-8,20-21H,3-5H2,(H2,15,17,18)/t7-,8-,13+/m0/s1.
What are the key properties of (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol?
(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 307.74 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 138678526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).