[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate

C18H17FN4O3 — CID 143308708

IUPAC[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)CC1F
InChIInChI=1S/C18H17FN4O3/c1-11-15-16(21-9-20-11)23(10-22-15)17-14(19)7-13(26-17)8-25-18(24)12-5-3-2-4-6-12/h2-6,9-10,13-14,17H,7-8H2,1H3/t13-,14?,17+/m0/s1
InChIKeyZGRYPDHEXRUVMT-BHVXPOTESA-N
MW356.36 g/mol
LogP2.62
Rot. Bonds4

About [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate

[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 143308708) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
PubChem CID143308708
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)CC1F
InChIInChI=1S/C18H17FN4O3/c1-11-15-16(21-9-20-11)23(10-22-15)17-14(19)7-13(26-17)8-25-18(24)12-5-3-2-4-6-12/h2-6,9-10,13-14,17H,7-8H2,1H3/t13-,14?,17+/m0/s1
InChIKeyZGRYPDHEXRUVMT-BHVXPOTESA-N
XLogP2.62
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate
CID 58681831
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 13097157
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate (CID 143308708) is [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate is Cc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)CC1F.
What is the InChIKey of [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is ZGRYPDHEXRUVMT-BHVXPOTESA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-11-15-16(21-9-20-11)23(10-22-15)17-14(19)7-13(26-17)8-25-18(24)12-5-3-2-4-6-12/h2-6,9-10,13-14,17H,7-8H2,1H3/t13-,14?,17+/m0/s1.
What are the key properties of [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate?
[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 356.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 143308708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).