[(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate

C16H12ClFN4O4 — CID 10452278

IUPAC[(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC[C@@H](n2cnc3c(Cl)nc(F)nc32)O1)c1ccccc1
InChIInChI=1S/C16H12ClFN4O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2/t10-,11-/m0/s1
InChIKeyDMJLRWIGDSMHBG-QWRGUYRKSA-N
MW378.75 g/mol
LogP2.35
Rot. Bonds4

About [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate

[(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (PubChem CID 10452278) has the molecular formula C16H12ClFN4O4 and a molecular weight of 378.75 g/mol. Its IUPAC name is [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
PubChem CID10452278
Molecular FormulaC16H12ClFN4O4
Molecular Weight378.75 g/mol
Exact Mass378.05
IUPAC Name[(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC[C@@H](n2cnc3c(Cl)nc(F)nc32)O1)c1ccccc1
InChIInChI=1S/C16H12ClFN4O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2/t10-,11-/m0/s1
InChIKeyDMJLRWIGDSMHBG-QWRGUYRKSA-N
XLogP2.35
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.75
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (CID 10452278) is [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is O=C(OC[C@H]1OC[C@@H](n2cnc3c(Cl)nc(F)nc32)O1)c1ccccc1.
What is the InChIKey of [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The InChIKey is DMJLRWIGDSMHBG-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H12ClFN4O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
[(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate has a molecular weight of 378.75 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10452278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).