heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C18H27F2N3O6 — CID 129048342

IUPACheptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CCO)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C18H27F2N3O6/c1-2-3-4-5-6-11-28-17(27)22-13-7-9-23(16(26)21-13)15-18(19,20)14(25)12(29-15)8-10-24/h7,9,12,14-15,24-25H,2-6,8,10-11H2,1H3,(H,21,22,26,27)/t12-,14-,15-/m1/s1
InChIKeyOTCGZOKXIYZQQT-BPLDGKMQSA-N
MW419.43 g/mol
LogP2.04
Rot. Bonds10

About heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 129048342) has the molecular formula C18H27F2N3O6 and a molecular weight of 419.43 g/mol. Its IUPAC name is heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameheptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID129048342
Molecular FormulaC18H27F2N3O6
Molecular Weight419.43 g/mol
Exact Mass419.19
IUPAC Nameheptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CCO)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C18H27F2N3O6/c1-2-3-4-5-6-11-28-17(27)22-13-7-9-23(16(26)21-13)15-18(19,20)14(25)12(29-15)8-10-24/h7,9,12,14-15,24-25H,2-6,8,10-11H2,1H3,(H,21,22,26,27)/t12-,14-,15-/m1/s1
InChIKeyOTCGZOKXIYZQQT-BPLDGKMQSA-N
XLogP2.04
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.04
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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Related Compounds

pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate
CID 66978483
undecyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 66772018
undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate
CID 66774009
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
3,7,11,15-tetramethylhexadecyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 156777331
[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 90123605
[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate
CID 147001028
[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate
CID 149335463
(9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide
CID 71481181
2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957830

Frequently Asked Questions

What is the IUPAC name of heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 129048342) is heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CCO)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is OTCGZOKXIYZQQT-BPLDGKMQSA-N. The full InChI is InChI=1S/C18H27F2N3O6/c1-2-3-4-5-6-11-28-17(27)22-13-7-9-23(16(26)21-13)15-18(19,20)14(25)12(29-15)8-10-24/h7,9,12,14-15,24-25H,2-6,8,10-11H2,1H3,(H,21,22,26,27)/t12-,14-,15-/m1/s1.
What are the key properties of heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 419.43 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 129048342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).