[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol

C12H11ClN4O2 — CID 53375978

IUPAC[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C12H11ClN4O2/c13-10-9-11(15-4-14-10)17(5-16-9)12-7-2-1-6(7)8(3-18)19-12/h1-2,4-8,12,18H,3H2/t6-,7+,8+,12+/m0/s1
InChIKeyLZCFQOSOKLKLNH-HIHLCYOISA-N
MW278.70 g/mol
LogP1.17
Rot. Bonds2

About [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol

[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol (PubChem CID 53375978) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol
PubChem CID53375978
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C12H11ClN4O2/c13-10-9-11(15-4-14-10)17(5-16-9)12-7-2-1-6(7)8(3-18)19-12/h1-2,4-8,12,18H,3H2/t6-,7+,8+,12+/m0/s1
InChIKeyLZCFQOSOKLKLNH-HIHLCYOISA-N
XLogP1.17
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane
CID 143846604
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodopurin-9-yl)oxolane-3,4-diol
CID 18661222
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol?
The IUPAC name of [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol (CID 53375978) is [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol?
The canonical SMILES for [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol is OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]2C=C[C@@H]21.
What is the InChIKey of [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol?
The InChIKey is LZCFQOSOKLKLNH-HIHLCYOISA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-10-9-11(15-4-14-10)17(5-16-9)12-7-2-1-6(7)8(3-18)19-12/h1-2,4-8,12,18H,3H2/t6-,7+,8+,12+/m0/s1.
What are the key properties of [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol?
[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol has a molecular weight of 278.70 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol is sourced from PubChem (CID 53375978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).