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

C17H16F2N4O7 — CID 67121652

IUPACmethyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C17H16F2N4O7/c1-29-14(27)8-3-2-5-20-11(8)13(26)21-10-4-6-23(16(28)22-10)15-17(18,19)12(25)9(7-24)30-15/h2-6,9,12,15,24-25H,7H2,1H3,(H,21,22,26,28)/t9-,12-,15-/m1/s1
InChIKeyZXHIRCYFMCQWEE-DDHOLCJHSA-N
MW426.33 g/mol
LogP-0.44
Rot. Bonds5

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

methyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 67121652) has the molecular formula C17H16F2N4O7 and a molecular weight of 426.33 g/mol. Its IUPAC name is methyl 2-[[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 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID67121652
Molecular FormulaC17H16F2N4O7
Molecular Weight426.33 g/mol
Exact Mass426.10
IUPAC Namemethyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C17H16F2N4O7/c1-29-14(27)8-3-2-5-20-11(8)13(26)21-10-4-6-23(16(28)22-10)15-17(18,19)12(25)9(7-24)30-15/h2-6,9,12,15,24-25H,7H2,1H3,(H,21,22,26,28)/t9-,12-,15-/m1/s1
InChIKeyZXHIRCYFMCQWEE-DDHOLCJHSA-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 2-[[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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Related Compounds

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
N-[1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 144625625
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-3-carboxamide
CID 151650088
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
CID 90153574
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methoxy-5-methylbenzamide
CID 161308061
3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid
CID 66977785
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-1,3-benzodioxole-5-carboxamide
CID 140703537
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859
decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate
CID 66978483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[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 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate (CID 67121652) is methyl 2-[[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 2-[[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 2-[[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)c1cccnc1C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of methyl 2-[[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 ZXHIRCYFMCQWEE-DDHOLCJHSA-N. The full InChI is InChI=1S/C17H16F2N4O7/c1-29-14(27)8-3-2-5-20-11(8)13(26)21-10-4-6-23(16(28)22-10)15-17(18,19)12(25)9(7-24)30-15/h2-6,9,12,15,24-25H,7H2,1H3,(H,21,22,26,28)/t9-,12-,15-/m1/s1.
What are the key properties of methyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
methyl 2-[[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 2-[[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 67121652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).