pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

C15H22FN3O6 — CID 155646580

IUPACpentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n(C2OCCC2C(O)O)cc1F
InChIInChI=1S/C15H22FN3O6/c1-2-3-4-6-25-15(23)18-11-10(16)8-19(14(22)17-11)12-9(13(20)21)5-7-24-12/h8-9,12-13,20-21H,2-7H2,1H3,(H,17,18,22,23)
InChIKeyWJTZQOGNSQIUFW-UHFFFAOYSA-N
MW359.35 g/mol
LogP0.97
Rot. Bonds7

About pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 155646580) has the molecular formula C15H22FN3O6 and a molecular weight of 359.35 g/mol. Its IUPAC name is pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID155646580
Molecular FormulaC15H22FN3O6
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Namepentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n(C2OCCC2C(O)O)cc1F
InChIInChI=1S/C15H22FN3O6/c1-2-3-4-6-25-15(23)18-11-10(16)8-19(14(22)17-11)12-9(13(20)21)5-7-24-12/h8-9,12-13,20-21H,2-7H2,1H3,(H,17,18,22,23)
InChIKeyWJTZQOGNSQIUFW-UHFFFAOYSA-N
XLogP0.97
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
pentyl N-[5-fluoro-1-[(4S,6S)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102552716
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
pentyl N-[5-fluoro-1-(6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-oxopyrimidin-4-yl]carbamate
CID 75213124
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 70880345
[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
CID 142751624
pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate
CID 50915977
pentyl N-[5-fluoro-1-(5-formyl-4-hydroxyoxolan-2-yl)-2-oxopyrimidin-4-yl]carbamate
CID 91014527
[(2R,3R,4R,5R)-4-benzoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] benzoate
CID 53233201

Frequently Asked Questions

What is the IUPAC name of pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (CID 155646580) is pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1nc(=O)n(C2OCCC2C(O)O)cc1F.
What is the InChIKey of pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is WJTZQOGNSQIUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O6/c1-2-3-4-6-25-15(23)18-11-10(16)8-19(14(22)17-11)12-9(13(20)21)5-7-24-12/h8-9,12-13,20-21H,2-7H2,1H3,(H,17,18,22,23).
What are the key properties of pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 359.35 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 155646580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).