2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate

C14H20FN3O8 — CID 177260973

IUPAC2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
SMILESCN(C)CCOC(=O)n1c(=O)ccn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C14H20FN3O8/c1-16(2)5-6-25-13(24)18-8(20)3-4-17(12(18)23)11-9(21)10(22)14(15,7-19)26-11/h3-4,9-11,19,21-22H,5-7H2,1-2H3/t9-,10+,11-,14-/m1/s1
InChIKeyGQKNMDHVPBZEHF-FBKDDSFISA-N
MW377.33 g/mol
LogP-2.54
Rot. Bonds5

About 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate

2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 177260973) has the molecular formula C14H20FN3O8 and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
PubChem CID177260973
Molecular FormulaC14H20FN3O8
Molecular Weight377.33 g/mol
Exact Mass377.12
IUPAC Name2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
SMILESCN(C)CCOC(=O)n1c(=O)ccn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C14H20FN3O8/c1-16(2)5-6-25-13(24)18-8(20)3-4-17(12(18)23)11-9(21)10(22)14(15,7-19)26-11/h3-4,9-11,19,21-22H,5-7H2,1-2H3/t9-,10+,11-,14-/m1/s1
InChIKeyGQKNMDHVPBZEHF-FBKDDSFISA-N
XLogP-2.54
TPSA143.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 5-2.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate (CID 177260973) is 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate is CN(C)CCOC(=O)n1c(=O)ccn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is GQKNMDHVPBZEHF-FBKDDSFISA-N. The full InChI is InChI=1S/C14H20FN3O8/c1-16(2)5-6-25-13(24)18-8(20)3-4-17(12(18)23)11-9(21)10(22)14(15,7-19)26-11/h3-4,9-11,19,21-22H,5-7H2,1-2H3/t9-,10+,11-,14-/m1/s1.
What are the key properties of 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?
2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 377.33 g/mol, XLogP of -2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 177260973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).