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

C13H16FN3O7 — CID 101160207

IUPACprop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C13H16FN3O7/c1-2-3-23-13(22)16-10-6(14)4-17(12(21)15-10)11-9(20)8(19)7(5-18)24-11/h2,4,7-9,11,18-20H,1,3,5H2,(H,15,16,21,22)/t7-,8-,9-,11-/m1/s1
InChIKeyVKWQNKALCUJTSK-TURQNECASA-N
MW345.28 g/mol
LogP-1.27
Rot. Bonds5

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

prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 101160207) has the molecular formula C13H16FN3O7 and a molecular weight of 345.28 g/mol. Its IUPAC name is prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID101160207
Molecular FormulaC13H16FN3O7
Molecular Weight345.28 g/mol
Exact Mass345.10
IUPAC Nameprop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C13H16FN3O7/c1-2-3-23-13(22)16-10-6(14)4-17(12(21)15-10)11-9(20)8(19)7(5-18)24-11/h2,4,7-9,11,18-20H,1,3,5H2,(H,15,16,21,22)/t7-,8-,9-,11-/m1/s1
InChIKeyVKWQNKALCUJTSK-TURQNECASA-N
XLogP-1.27
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(hydroxyamino)pyrimidin-2-one
CID 163541264
prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 91452016
[(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate
CID 67421367
(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
CID 46876631
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
1,1,2,2,3,3,4,4-octadeuteriopentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 154731300
2-propylpentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57268996
1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 53394728
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3-(1H-indol-3-yl)propanamide
CID 170692096

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of 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) is prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is C=CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F.
What is the InChIKey of prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is VKWQNKALCUJTSK-TURQNECASA-N. The full InChI is InChI=1S/C13H16FN3O7/c1-2-3-23-13(22)16-10-6(14)4-17(12(21)15-10)11-9(20)8(19)7(5-18)24-11/h2,4,7-9,11,18-20H,1,3,5H2,(H,15,16,21,22)/t7-,8-,9-,11-/m1/s1.
What are the key properties of prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 345.28 g/mol, XLogP of -1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 101160207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).