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

C24H17Cl2FN4O5 — CID 91507115

IUPAC1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C24H17Cl2FN4O5/c25-20-14-21(30-23(26)29-20)31(11-28-14)22-17(27)24(35,18(34)13-9-5-2-6-10-13)19(36-22)16(33)15(32)12-7-3-1-4-8-12/h1-11,15,17,19,22,32,35H/t15?,17-,19+,22+,24+/m0/s1
InChIKeyLIBHHSCYLHEZJH-ZHDWRBKUSA-N
MW531.33 g/mol
LogP3.29
Rot. Bonds6

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

1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone (PubChem CID 91507115) has the molecular formula C24H17Cl2FN4O5 and a molecular weight of 531.33 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone
PubChem CID91507115
Molecular FormulaC24H17Cl2FN4O5
Molecular Weight531.33 g/mol
Exact Mass530.06
IUPAC Name1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C24H17Cl2FN4O5/c25-20-14-21(30-23(26)29-20)31(11-28-14)22-17(27)24(35,18(34)13-9-5-2-6-10-13)19(36-22)16(33)15(32)12-7-3-1-4-8-12/h1-11,15,17,19,22,32,35H/t15?,17-,19+,22+,24+/m0/s1
InChIKeyLIBHHSCYLHEZJH-ZHDWRBKUSA-N
XLogP3.29
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone (CID 91507115) is 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-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)nc(Cl)nc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is LIBHHSCYLHEZJH-ZHDWRBKUSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O5/c25-20-14-21(30-23(26)29-20)31(11-28-14)22-17(27)24(35,18(34)13-9-5-2-6-10-13)19(36-22)16(33)15(32)12-7-3-1-4-8-12/h1-11,15,17,19,22,32,35H/t15?,17-,19+,22+,24+/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone?
1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 531.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 91507115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).