3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one

C18H17ClN4O3 — CID 44578099

IUPAC3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one
SMILESO=C(CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C18H17ClN4O3/c19-17-16-18(21-9-20-17)23(10-22-16)15-8-13(25)14(26-15)7-6-12(24)11-4-2-1-3-5-11/h1-5,9-10,13-15,25H,6-8H2/t13-,14+,15+/m0/s1
InChIKeyICNVEPWJOAKEMN-RRFJBIMHSA-N
MW372.81 g/mol
LogP2.79
Rot. Bonds5

About 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one

3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one (PubChem CID 44578099) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one
PubChem CID44578099
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one
SMILESO=C(CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C18H17ClN4O3/c19-17-16-18(21-9-20-17)23(10-22-16)15-8-13(25)14(26-15)7-6-12(24)11-4-2-1-3-5-11/h1-5,9-10,13-15,25H,6-8H2/t13-,14+,15+/m0/s1
InChIKeyICNVEPWJOAKEMN-RRFJBIMHSA-N
XLogP2.79
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one (CID 44578099) is 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one is O=C(CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)c1ccccc1.
What is the InChIKey of 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one?
The InChIKey is ICNVEPWJOAKEMN-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c19-17-16-18(21-9-20-17)23(10-22-16)15-8-13(25)14(26-15)7-6-12(24)11-4-2-1-3-5-11/h1-5,9-10,13-15,25H,6-8H2/t13-,14+,15+/m0/s1.
What are the key properties of 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one?
3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one has a molecular weight of 372.81 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 44578099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).