prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C13H16FN3O6 — CID 91452016

IUPACprop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)C2F)c(=O)n1
InChIInChI=1S/C13H16FN3O6/c1-2-5-22-13(21)16-8-3-4-17(12(20)15-8)11-9(14)10(19)7(6-18)23-11/h2-4,7,9-11,18-19H,1,5-6H2,(H,15,16,20,21)/t7-,9?,10?,11-/m1/s1
InChIKeyBHMSGBGVRKNQMP-ZJTJHKMLSA-N
MW329.28 g/mol
LogP-0.43
Rot. Bonds5

About prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 91452016) has the molecular formula C13H16FN3O6 and a molecular weight of 329.28 g/mol. Its IUPAC name is prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID91452016
Molecular FormulaC13H16FN3O6
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Nameprop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)C2F)c(=O)n1
InChIInChI=1S/C13H16FN3O6/c1-2-5-22-13(21)16-8-3-4-17(12(20)15-8)11-9(14)10(19)7(6-18)23-11/h2-4,7,9-11,18-19H,1,5-6H2,(H,15,16,20,21)/t7-,9?,10?,11-/m1/s1
InChIKeyBHMSGBGVRKNQMP-ZJTJHKMLSA-N
XLogP-0.43
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 122450152
prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 101160207
5-amino-N-[1-[(3S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-2-carboxamide
CID 139364463
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
2-methoxyethyl N-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;hydrofluoride
CID 159836944
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
N-[1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxypyridine-3-carboxamide
CID 150568808
1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 174025289
naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 59603145
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
N-[1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-nitropyridine-2-carboxamide
CID 153405843

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 91452016) is prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is C=CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)C2F)c(=O)n1.
What is the InChIKey of prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is BHMSGBGVRKNQMP-ZJTJHKMLSA-N. The full InChI is InChI=1S/C13H16FN3O6/c1-2-5-22-13(21)16-8-3-4-17(12(20)15-8)11-9(14)10(19)7(6-18)23-11/h2-4,7,9-11,18-19H,1,5-6H2,(H,15,16,20,21)/t7-,9?,10?,11-/m1/s1.
What are the key properties of prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 329.28 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 91452016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).