pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

C15H22FN3O6 — CID 16760214

IUPACpentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F
InChIInChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11+,13?/m1/s1
InChIKeyGAGWJHPBXLXJQN-SJKQPDGISA-N
MW359.35 g/mol
LogP0.76
Rot. Bonds6

About pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 16760214) has the molecular formula C15H22FN3O6 and a molecular weight of 359.35 g/mol. Its IUPAC name is pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID16760214
Molecular FormulaC15H22FN3O6
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Namepentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F
InChIInChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11+,13?/m1/s1
InChIKeyGAGWJHPBXLXJQN-SJKQPDGISA-N
XLogP0.76
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (CID 16760214) is pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F.
What is the InChIKey of pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is GAGWJHPBXLXJQN-SJKQPDGISA-N. The full InChI is InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11+,13?/m1/s1.
What are the key properties of pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 359.35 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 16760214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).