(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol

C13H13ClN4O2S — CID 170736211

IUPAC(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol
SMILESCCC#Cc1nc(Cl)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H13ClN4O2S/c1-2-3-4-8-16-11(14)9-12(17-8)18(6-15-9)13-10(20)7(19)5-21-13/h6-7,10,13,19-20H,2,5H2,1H3/t7-,10-,13-/m1/s1
InChIKeyYUTHLAVWJLFJSH-XBURVNOZSA-N
MW324.79 g/mol
LogP1.21
Rot. Bonds1

About (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol

(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol (PubChem CID 170736211) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol
PubChem CID170736211
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol
SMILESCCC#Cc1nc(Cl)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H13ClN4O2S/c1-2-3-4-8-16-11(14)9-12(17-8)18(6-15-9)13-10(20)7(19)5-21-13/h6-7,10,13,19-20H,2,5H2,1H3/t7-,10-,13-/m1/s1
InChIKeyYUTHLAVWJLFJSH-XBURVNOZSA-N
XLogP1.21
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol 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

2-but-1-ynyl-6-chloro-9-methylpurine
CID 71745307
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
CID 56945513
(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
CID 170736205
(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356332
(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356312
(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318
(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 170765496
(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 146364882
2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
CID 89296337
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 25002986
(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 57062723
(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol
CID 169004616

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol (CID 170736211) is (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol is CCC#Cc1nc(Cl)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol?
The InChIKey is YUTHLAVWJLFJSH-XBURVNOZSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-2-3-4-8-16-11(14)9-12(17-8)18(6-15-9)13-10(20)7(19)5-21-13/h6-7,10,13,19-20H,2,5H2,1H3/t7-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol?
(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol has a molecular weight of 324.79 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol is sourced from PubChem (CID 170736211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).