(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C17H16F2N4O8 — CID 141461991

IUPAC(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16F2N4O8/c18-17(19)13(25)11(7-24)31-14(17)22-6-5-12(20-15(22)26)21-16(27)30-8-9-1-3-10(4-2-9)23(28)29/h1-6,11,13-14,24-25H,7-8H2,(H,20,21,26,27)/t11-,13-,14-/m1/s1
InChIKeyPMLAJIPNXDSCKZ-MRVWCRGKSA-N
MW442.33 g/mol
LogP0.79
Rot. Bonds6

About (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 141461991) has the molecular formula C17H16F2N4O8 and a molecular weight of 442.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID141461991
Molecular FormulaC17H16F2N4O8
Molecular Weight442.33 g/mol
Exact Mass442.09
IUPAC Name(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16F2N4O8/c18-17(19)13(25)11(7-24)31-14(17)22-6-5-12(20-15(22)26)21-16(27)30-8-9-1-3-10(4-2-9)23(28)29/h1-6,11,13-14,24-25H,7-8H2,(H,20,21,26,27)/t11-,13-,14-/m1/s1
InChIKeyPMLAJIPNXDSCKZ-MRVWCRGKSA-N
XLogP0.79
TPSA166.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl N-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 56948995
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
[1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 177441351
3,7,11,15-tetramethylhexadecyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 156777331
2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957830
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 147423554
[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
CID 72634930
benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
CID 123441868

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 141461991) is (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is PMLAJIPNXDSCKZ-MRVWCRGKSA-N. The full InChI is InChI=1S/C17H16F2N4O8/c18-17(19)13(25)11(7-24)31-14(17)22-6-5-12(20-15(22)26)21-16(27)30-8-9-1-3-10(4-2-9)23(28)29/h1-6,11,13-14,24-25H,7-8H2,(H,20,21,26,27)/t11-,13-,14-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 442.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 141461991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).