(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol

C15H17ClN4O3 — CID 56945513

IUPAC(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(Cl)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H17ClN4O3/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3/t9-,12-,15-/m1/s1
InChIKeyHCSQTTGXOQIABY-DDHOLCJHSA-N
MW336.78 g/mol
LogP1.27
Rot. Bonds3

About (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol

(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol (PubChem CID 56945513) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
PubChem CID56945513
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(Cl)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H17ClN4O3/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3/t9-,12-,15-/m1/s1
InChIKeyHCSQTTGXOQIABY-DDHOLCJHSA-N
XLogP1.27
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R)-2-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
CID 174158598
(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol
CID 174158596
(2R,3R,4R,5R)-5-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 54196103
(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 45073432
(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol
CID 170736211
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
(2R,5S)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413722
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 91120128
1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
CID 14999743
[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate
CID 169004599
(2S,3S,4R,5R)-5-[6-amino-2-(5-chloropent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10024452

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol (CID 56945513) is (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol is CCCCC#Cc1nc(Cl)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is HCSQTTGXOQIABY-DDHOLCJHSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3/t9-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol?
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 336.78 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 56945513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).