[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate

C17H15ClN4O4 — CID 23661673

IUPAC[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C17H15ClN4O4/c18-15-14-16(20-8-19-15)22(9-21-14)13-6-11(23)12(26-13)7-25-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-13,23H,6-7H2/t11-,12+,13+/m0/s1
InChIKeyAIBVFFNTCLUCRL-YNEHKIRRSA-N
MW374.78 g/mol
LogP1.99
Rot. Bonds4

About [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate

[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 23661673) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID23661673
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC Name[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C17H15ClN4O4/c18-15-14-16(20-8-19-15)22(9-21-14)13-6-11(23)12(26-13)7-25-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-13,23H,6-7H2/t11-,12+,13+/m0/s1
InChIKeyAIBVFFNTCLUCRL-YNEHKIRRSA-N
XLogP1.99
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate (CID 23661673) is [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is AIBVFFNTCLUCRL-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c18-15-14-16(20-8-19-15)22(9-21-14)13-6-11(23)12(26-13)7-25-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-13,23H,6-7H2/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 374.78 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 23661673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).