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

C30H51F2N3O6 — CID 156777331

About 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

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 (PubChem CID 156777331) has the molecular formula C30H51F2N3O6 and a molecular weight of 587.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156777331
• Molecular Formula: C30H51F2N3O6
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.37
• IUPAC Name: 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
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C30H51F2N3O6/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)16-18-40-29(39)34-25-15-17-35(28(38)33-25)27-30(31,32)26(37)24(19-36)41-27/h15,17,20-24,26-27,36-37H,6-14,16,18-19H2,1-5H3,(H,33,34,38,39)/t21?,22?,23?,24-,26-,27-/m1/s1
• InChIKey: SRXIGKOKSTYFKL-MDKZGEMKSA-N
• XLogP: 6.14
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of 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?

The InChIKey is SRXIGKOKSTYFKL-MDKZGEMKSA-N. The full InChI is InChI=1S/C30H51F2N3O6/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)16-18-40-29(39)34-25-15-17-35(28(38)33-25)27-30(31,32)26(37)24(19-36)41-27/h15,17,20-24,26-27,36-37H,6-14,16,18-19H2,1-5H3,(H,33,34,38,39)/t21?,22?,23?,24-,26-,27-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 587.75 g/mol, XLogP of 6.14, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156777331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).