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

C24H18ClFN4O5 — CID 87813159

IUPAC2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C24H18ClFN4O5/c25-21-15-22(28-11-27-21)30(12-29-15)23-18(26)24(34,19(33)14-9-5-2-6-10-14)20(35-23)17(32)16(31)13-7-3-1-4-8-13/h1-12,17-18,20,23,32,34H/t17?,18-,20+,23+,24+/m0/s1
InChIKeyIYQFYBFIKPTWET-HQSXXXPBSA-N
MW496.88 g/mol
LogP2.57
Rot. Bonds6

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

2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 87813159) has the molecular formula C24H18ClFN4O5 and a molecular weight of 496.88 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID87813159
Molecular FormulaC24H18ClFN4O5
Molecular Weight496.88 g/mol
Exact Mass496.09
IUPAC Name2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C24H18ClFN4O5/c25-21-15-22(28-11-27-21)30(12-29-15)23-18(26)24(34,19(33)14-9-5-2-6-10-14)20(35-23)17(32)16(31)13-7-3-1-4-8-13/h1-12,17-18,20,23,32,34H/t17?,18-,20+,23+,24+/m0/s1
InChIKeyIYQFYBFIKPTWET-HQSXXXPBSA-N
XLogP2.57
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.88
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70210216
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87734767
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117
CID 88580409
CID 88580409
2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 66788166
2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 57072530
[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
CID 102039381
[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate
CID 87156595
[(2S,3S,5R)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 155737427

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 87813159) is 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is O=C(c1ccccc1)C(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is IYQFYBFIKPTWET-HQSXXXPBSA-N. The full InChI is InChI=1S/C24H18ClFN4O5/c25-21-15-22(28-11-27-21)30(12-29-15)23-18(26)24(34,19(33)14-9-5-2-6-10-14)20(35-23)17(32)16(31)13-7-3-1-4-8-13/h1-12,17-18,20,23,32,34H/t17?,18-,20+,23+,24+/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 496.88 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 87813159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).