1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone

C17H14ClFN4O4 — CID 57312661

IUPAC1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C17H14ClFN4O4/c18-15-10-16(21-6-20-15)23(7-22-10)17-9(19)12(25)14(27-17)13(26)11(24)8-4-2-1-3-5-8/h1-7,9,11-12,14,17,24-25H/t9-,11?,12+,14+,17-/m1/s1
InChIKeyGVQFAXRFPOWNRH-SOVJPNCVSA-N
MW392.77 g/mol
LogP1.38
Rot. Bonds4

About 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone

1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone (PubChem CID 57312661) has the molecular formula C17H14ClFN4O4 and a molecular weight of 392.77 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone
PubChem CID57312661
Molecular FormulaC17H14ClFN4O4
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C17H14ClFN4O4/c18-15-10-16(21-6-20-15)23(7-22-10)17-9(19)12(25)14(27-17)13(26)11(24)8-4-2-1-3-5-8/h1-7,9,11-12,14,17,24-25H/t9-,11?,12+,14+,17-/m1/s1
InChIKeyGVQFAXRFPOWNRH-SOVJPNCVSA-N
XLogP1.38
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone (CID 57312661) is 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone is O=C(C(O)c1ccccc1)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](F)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is GVQFAXRFPOWNRH-SOVJPNCVSA-N. The full InChI is InChI=1S/C17H14ClFN4O4/c18-15-10-16(21-6-20-15)23(7-22-10)17-9(19)12(25)14(27-17)13(26)11(24)8-4-2-1-3-5-8/h1-7,9,11-12,14,17,24-25H/t9-,11?,12+,14+,17-/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone?
1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 392.77 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 57312661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).