octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C27H45FIN3O4 — CID 138691422

IUPACoctadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n([C@H]2CC[C@H](I)O2)cc1F
InChIInChI=1S/C27H45FIN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35-27(34)31-25-22(28)21-32(26(33)30-25)24-19-18-23(29)36-24/h21,23-24H,2-20H2,1H3,(H,30,31,33,34)/t23-,24-/m1/s1
InChIKeyGRGPDWKMHKBCRK-DNQXCXABSA-N
MW621.58 g/mol
LogP8.26
Rot. Bonds19

About octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 138691422) has the molecular formula C27H45FIN3O4 and a molecular weight of 621.58 g/mol. Its IUPAC name is octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameoctadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID138691422
Molecular FormulaC27H45FIN3O4
Molecular Weight621.58 g/mol
Exact Mass621.24
IUPAC Nameoctadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n([C@H]2CC[C@H](I)O2)cc1F
InChIInChI=1S/C27H45FIN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35-27(34)31-25-22(28)21-32(26(33)30-25)24-19-18-23(29)36-24/h21,23-24H,2-20H2,1H3,(H,30,31,33,34)/t23-,24-/m1/s1
InChIKeyGRGPDWKMHKBCRK-DNQXCXABSA-N
XLogP8.26
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 138691422) is octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n([C@H]2CC[C@H](I)O2)cc1F.
What is the InChIKey of octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is GRGPDWKMHKBCRK-DNQXCXABSA-N. The full InChI is InChI=1S/C27H45FIN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35-27(34)31-25-22(28)21-32(26(33)30-25)24-19-18-23(29)36-24/h21,23-24H,2-20H2,1H3,(H,30,31,33,34)/t23-,24-/m1/s1.
What are the key properties of octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 621.58 g/mol, XLogP of 8.26, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl N-[5-fluoro-1-[(2R,5S)-5-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 138691422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).