[(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate

C23H18ClF2N3O6 — CID 10744161

IUPAC[(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESNc1nc(=O)n([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2(F)F)cc1Cl
InChIInChI=1S/C23H18ClF2N3O6/c24-15-11-29(22(32)28-18(15)27)21-23(25,26)17(35-20(31)14-9-5-2-6-10-14)16(34-21)12-33-19(30)13-7-3-1-4-8-13/h1-11,16-17,21H,12H2,(H2,27,28,32)/t16-,17-,21-/m0/s1
InChIKeyGKKSWBJXDCPGOL-FIKGOQFSSA-N
MW505.86 g/mol
LogP3.09
Rot. Bonds6

About [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate

[(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate (PubChem CID 10744161) has the molecular formula C23H18ClF2N3O6 and a molecular weight of 505.86 g/mol. Its IUPAC name is [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
PubChem CID10744161
Molecular FormulaC23H18ClF2N3O6
Molecular Weight505.86 g/mol
Exact Mass505.09
IUPAC Name[(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESNc1nc(=O)n([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2(F)F)cc1Cl
InChIInChI=1S/C23H18ClF2N3O6/c24-15-11-29(22(32)28-18(15)27)21-23(25,26)17(35-20(31)14-9-5-2-6-10-14)16(34-21)12-33-19(30)13-7-3-1-4-8-13/h1-11,16-17,21H,12H2,(H2,27,28,32)/t16-,17-,21-/m0/s1
InChIKeyGKKSWBJXDCPGOL-FIKGOQFSSA-N
XLogP3.09
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.86
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 86582229
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 122372741
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[3-benzoyloxy-5-[4-[[2-chloro-4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methyl benzoate
CID 75953320
[(2S,3S,5S)-3-benzoyloxy-5-[4-[[2-chloro-4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methyl benzoate
CID 52917509
4-amino-5-chloro-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
CID 121487007
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate (CID 10744161) is [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate is Nc1nc(=O)n([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2(F)F)cc1Cl.
What is the InChIKey of [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The InChIKey is GKKSWBJXDCPGOL-FIKGOQFSSA-N. The full InChI is InChI=1S/C23H18ClF2N3O6/c24-15-11-29(22(32)28-18(15)27)21-23(25,26)17(35-20(31)14-9-5-2-6-10-14)16(34-21)12-33-19(30)13-7-3-1-4-8-13/h1-11,16-17,21H,12H2,(H2,27,28,32)/t16-,17-,21-/m0/s1.
What are the key properties of [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate?
[(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate has a molecular weight of 505.86 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10744161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).