methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate

C27H26FN3O7 — CID 91004428

IUPACmethyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@](C)(F)[C@@]1(C)OC(C)=O
InChIInChI=1S/C27H26FN3O7/c1-16(32)38-27(3)21(18-12-8-9-13-19(18)23(34)36-4)37-24(26(27,2)28)31-15-14-20(30-25(31)35)29-22(33)17-10-6-5-7-11-17/h5-15,21,24H,1-4H3,(H,29,30,33,35)/t21-,24-,26+,27+/m1/s1
InChIKeyZMESEYYWQBSVLK-IBOXJRJNSA-N
MW523.52 g/mol
LogP3.60
Rot. Bonds6

About methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate

methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate (PubChem CID 91004428) has the molecular formula C27H26FN3O7 and a molecular weight of 523.52 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate
PubChem CID91004428
Molecular FormulaC27H26FN3O7
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Namemethyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@](C)(F)[C@@]1(C)OC(C)=O
InChIInChI=1S/C27H26FN3O7/c1-16(32)38-27(3)21(18-12-8-9-13-19(18)23(34)36-4)37-24(26(27,2)28)31-15-14-20(30-25(31)35)29-22(33)17-10-6-5-7-11-17/h5-15,21,24H,1-4H3,(H,29,30,33,35)/t21-,24-,26+,27+/m1/s1
InChIKeyZMESEYYWQBSVLK-IBOXJRJNSA-N
XLogP3.60
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate?
The IUPAC name of methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate (CID 91004428) is methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate?
The canonical SMILES for methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate is COC(=O)c1ccccc1[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@](C)(F)[C@@]1(C)OC(C)=O.
What is the InChIKey of methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate?
The InChIKey is ZMESEYYWQBSVLK-IBOXJRJNSA-N. The full InChI is InChI=1S/C27H26FN3O7/c1-16(32)38-27(3)21(18-12-8-9-13-19(18)23(34)36-4)37-24(26(27,2)28)31-15-14-20(30-25(31)35)29-22(33)17-10-6-5-7-11-17/h5-15,21,24H,1-4H3,(H,29,30,33,35)/t21-,24-,26+,27+/m1/s1.
What are the key properties of methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate?
methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate has a molecular weight of 523.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4R,5R)-3-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]benzoate is sourced from PubChem (CID 91004428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).