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

C25H20ClFN4O5 — CID 87151407

IUPAC2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESC[C@]1(C(O)C(=O)c2ccccc2)O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C25H20ClFN4O5/c1-24(20(34)17(32)14-8-4-2-5-9-14)25(35,19(33)15-10-6-3-7-11-15)18(27)23(36-24)31-13-30-16-21(26)28-12-29-22(16)31/h2-13,18,20,23,34-35H,1H3/t18-,20?,23+,24+,25+/m0/s1
InChIKeySNTYLFCNJCHKEP-DZQSPLASSA-N
MW510.91 g/mol
LogP2.96
Rot. Bonds6

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

2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 87151407) has the molecular formula C25H20ClFN4O5 and a molecular weight of 510.91 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID87151407
Molecular FormulaC25H20ClFN4O5
Molecular Weight510.91 g/mol
Exact Mass510.11
IUPAC Name2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESC[C@]1(C(O)C(=O)c2ccccc2)O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C25H20ClFN4O5/c1-24(20(34)17(32)14-8-4-2-5-9-14)25(35,19(33)15-10-6-3-7-11-15)18(27)23(36-24)31-13-30-16-21(26)28-12-29-22(16)31/h2-13,18,20,23,34-35H,1H3/t18-,20?,23+,24+,25+/m0/s1
InChIKeySNTYLFCNJCHKEP-DZQSPLASSA-N
XLogP2.96
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.91
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-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-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 87151407) is 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-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-hydroxy-2-methyloxolan-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-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is C[C@]1(C(O)C(=O)c2ccccc2)O[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-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is SNTYLFCNJCHKEP-DZQSPLASSA-N. The full InChI is InChI=1S/C25H20ClFN4O5/c1-24(20(34)17(32)14-8-4-2-5-9-14)25(35,19(33)15-10-6-3-7-11-15)18(27)23(36-24)31-13-30-16-21(26)28-12-29-22(16)31/h2-13,18,20,23,34-35H,1H3/t18-,20?,23+,24+,25+/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 510.91 g/mol, XLogP of 2.96, 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-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 87151407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).