(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol

C15H22ClN4O5P — CID 10835091

IUPAC(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol
SMILESCCOP(=O)(CO[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)OCC
InChIInChI=1S/C15H22ClN4O5P/c1-3-24-26(22,25-4-2)9-23-12-6-10(5-11(12)21)20-8-19-13-14(16)17-7-18-15(13)20/h7-8,10-12,21H,3-6,9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyIHEBBYGOIVUBEF-SRVKXCTJSA-N
MW404.79 g/mol
LogP2.78
Rot. Bonds8

About (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol

(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol (PubChem CID 10835091) has the molecular formula C15H22ClN4O5P and a molecular weight of 404.79 g/mol. Its IUPAC name is (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol
PubChem CID10835091
Molecular FormulaC15H22ClN4O5P
Molecular Weight404.79 g/mol
Exact Mass404.10
IUPAC Name(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol
SMILESCCOP(=O)(CO[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)OCC
InChIInChI=1S/C15H22ClN4O5P/c1-3-24-26(22,25-4-2)9-23-12-6-10(5-11(12)21)20-8-19-13-14(16)17-7-18-15(13)20/h7-8,10-12,21H,3-6,9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyIHEBBYGOIVUBEF-SRVKXCTJSA-N
XLogP2.78
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
[(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane
CID 159359979
[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 90339170
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
4-(6-chloropurin-9-yl)cyclopent-2-en-1-ol
CID 10999010
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol?
The IUPAC name of (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol (CID 10835091) is (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol is CCOP(=O)(CO[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)OCC.
What is the InChIKey of (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol?
The InChIKey is IHEBBYGOIVUBEF-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H22ClN4O5P/c1-3-24-26(22,25-4-2)9-23-12-6-10(5-11(12)21)20-8-19-13-14(16)17-7-18-15(13)20/h7-8,10-12,21H,3-6,9H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol?
(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol has a molecular weight of 404.79 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol is sourced from PubChem (CID 10835091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).