(2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol

C15H19N5O2S — CID 53317521

IUPAC(2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol
SMILESCCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-19-11-13(16)17-8-18-14(11)20(10)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,17,18)/t9-,12-,15-/m1/s1
InChIKeyFATRRHZCCXPNJR-DDHOLCJHSA-N
MW333.42 g/mol
LogP0.92
Rot. Bonds3

About (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol

(2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol (PubChem CID 53317521) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol
PubChem CID53317521
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name(2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol
SMILESCCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-19-11-13(16)17-8-18-14(11)20(10)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,17,18)/t9-,12-,15-/m1/s1
InChIKeyFATRRHZCCXPNJR-DDHOLCJHSA-N
XLogP0.92
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol (CID 53317521) is (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol is CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol?
The InChIKey is FATRRHZCCXPNJR-DDHOLCJHSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-19-11-13(16)17-8-18-14(11)20(10)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,17,18)/t9-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol?
(2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol has a molecular weight of 333.42 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(6-amino-8-hex-1-ynylpurin-9-yl)thiolane-3,4-diol is sourced from PubChem (CID 53317521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).