[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate

C27H53BrNO7P — CID 18637144

IUPAC[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1OCCC[C@H]1OP(=O)(O)OCCBr
InChIInChI=1S/C27H53BrNO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-27(30)34-24-26-25(19-18-22-33-26)36-37(31,32)35-23-20-28/h25-26H,2-24H2,1H3,(H,29,30)(H,31,32)/t25-,26+/m1/s1
InChIKeyXZUMKZINQPPSLO-FTJBHMTQSA-N
MW614.60 g/mol
LogP8.05
Rot. Bonds24

About [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate

[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate (PubChem CID 18637144) has the molecular formula C27H53BrNO7P and a molecular weight of 614.60 g/mol. Its IUPAC name is [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate
PubChem CID18637144
Molecular FormulaC27H53BrNO7P
Molecular Weight614.60 g/mol
Exact Mass613.27
IUPAC Name[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1OCCC[C@H]1OP(=O)(O)OCCBr
InChIInChI=1S/C27H53BrNO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-27(30)34-24-26-25(19-18-22-33-26)36-37(31,32)35-23-20-28/h25-26H,2-24H2,1H3,(H,29,30)(H,31,32)/t25-,26+/m1/s1
InChIKeyXZUMKZINQPPSLO-FTJBHMTQSA-N
XLogP8.05
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 58.05
H-Bond Donors ≤ 52
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate?
The IUPAC name of [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate (CID 18637144) is [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1OCCC[C@H]1OP(=O)(O)OCCBr.
What is the InChIKey of [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate?
The InChIKey is XZUMKZINQPPSLO-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H53BrNO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-27(30)34-24-26-25(19-18-22-33-26)36-37(31,32)35-23-20-28/h25-26H,2-24H2,1H3,(H,29,30)(H,31,32)/t25-,26+/m1/s1.
What are the key properties of [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate?
[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate has a molecular weight of 614.60 g/mol, XLogP of 8.05, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 18637144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).