methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate

C17H16F2N4O7 — CID 67121649

IUPACmethyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)nc1
InChIInChI=1S/C17H16F2N4O7/c1-29-14(27)8-2-3-9(20-6-8)13(26)21-11-4-5-23(16(28)22-11)15-17(18,19)12(25)10(7-24)30-15/h2-6,10,12,15,24-25H,7H2,1H3,(H,21,22,26,28)/t10-,12-,15-/m1/s1
InChIKeyCFUOCNFMXDRXOF-IXPVHAAZSA-N
MW426.33 g/mol
LogP-0.44
Rot. Bonds5

About methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 67121649) has the molecular formula C17H16F2N4O7 and a molecular weight of 426.33 g/mol. Its IUPAC name is methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID67121649
Molecular FormulaC17H16F2N4O7
Molecular Weight426.33 g/mol
Exact Mass426.10
IUPAC Namemethyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)nc1
InChIInChI=1S/C17H16F2N4O7/c1-29-14(27)8-2-3-9(20-6-8)13(26)21-11-4-5-23(16(28)22-11)15-17(18,19)12(25)10(7-24)30-15/h2-6,10,12,15,24-25H,7H2,1H3,(H,21,22,26,28)/t10-,12-,15-/m1/s1
InChIKeyCFUOCNFMXDRXOF-IXPVHAAZSA-N
XLogP-0.44
TPSA152.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate (CID 67121649) is methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)nc1.
What is the InChIKey of methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is CFUOCNFMXDRXOF-IXPVHAAZSA-N. The full InChI is InChI=1S/C17H16F2N4O7/c1-29-14(27)8-2-3-9(20-6-8)13(26)21-11-4-5-23(16(28)22-11)15-17(18,19)12(25)10(7-24)30-15/h2-6,10,12,15,24-25H,7H2,1H3,(H,21,22,26,28)/t10-,12-,15-/m1/s1.
What are the key properties of methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 426.33 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 67121649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).