hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C16H23F2N3O6 — CID 90156646

IUPAChexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCOC(=O)Nc1ccnc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C16H23F2N3O6/c1-2-3-4-5-8-26-15(25)20-11-6-7-19-14(24)21(11)13-16(17,18)12(23)10(9-22)27-13/h6-7,10,12-13,22-23H,2-5,8-9H2,1H3,(H,20,25)/t10-,12-,13-/m1/s1
InChIKeyRCCGLLZVGQYZPN-RAIGVLPGSA-N
MW391.37 g/mol
LogP1.26
Rot. Bonds8

About hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 90156646) has the molecular formula C16H23F2N3O6 and a molecular weight of 391.37 g/mol. Its IUPAC name is hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namehexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID90156646
Molecular FormulaC16H23F2N3O6
Molecular Weight391.37 g/mol
Exact Mass391.16
IUPAC Namehexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCOC(=O)Nc1ccnc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C16H23F2N3O6/c1-2-3-4-5-8-26-15(25)20-11-6-7-19-14(24)21(11)13-16(17,18)12(23)10(9-22)27-13/h6-7,10,12-13,22-23H,2-5,8-9H2,1H3,(H,20,25)/t10-,12-,13-/m1/s1
InChIKeyRCCGLLZVGQYZPN-RAIGVLPGSA-N
XLogP1.26
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.26
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

[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate
CID 90156934
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
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
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
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
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
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 162572157
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
(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

Frequently Asked Questions

What is the IUPAC name of hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 90156646) is hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCCCCCOC(=O)Nc1ccnc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is RCCGLLZVGQYZPN-RAIGVLPGSA-N. The full InChI is InChI=1S/C16H23F2N3O6/c1-2-3-4-5-8-26-15(25)20-11-6-7-19-14(24)21(11)13-16(17,18)12(23)10(9-22)27-13/h6-7,10,12-13,22-23H,2-5,8-9H2,1H3,(H,20,25)/t10-,12-,13-/m1/s1.
What are the key properties of hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 391.37 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 90156646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).