1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid

C30H55N4O7P — CID 88899474

IUPAC1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid
SMILESCCCCCCCCCCCCCCC(C)OC(CC)OP(=O)(O)CO[C@H](COC)Cn1cnc2c(OC)ncnc21
InChIInChI=1S/C30H55N4O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-25(3)40-27(7-2)41-42(35,36)24-39-26(21-37-4)20-34-23-33-28-29(34)31-22-32-30(28)38-5/h22-23,25-27H,6-21,24H2,1-5H3,(H,35,36)/t25?,26-,27?/m0/s1
InChIKeyMZFPSJRVLWHHJV-QLLQDVQFSA-N
MW614.77 g/mol
LogP7.26
Rot. Bonds26

About 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid

1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid (PubChem CID 88899474) has the molecular formula C30H55N4O7P and a molecular weight of 614.77 g/mol. Its IUPAC name is 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid.

Molecular Properties

Compound Name1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid
PubChem CID88899474
Molecular FormulaC30H55N4O7P
Molecular Weight614.77 g/mol
Exact Mass614.38
IUPAC Name1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid
SMILESCCCCCCCCCCCCCCC(C)OC(CC)OP(=O)(O)CO[C@H](COC)Cn1cnc2c(OC)ncnc21
InChIInChI=1S/C30H55N4O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-25(3)40-27(7-2)41-42(35,36)24-39-26(21-37-4)20-34-23-33-28-29(34)31-22-32-30(28)38-5/h22-23,25-27H,6-21,24H2,1-5H3,(H,35,36)/t25?,26-,27?/m0/s1
InChIKeyMZFPSJRVLWHHJV-QLLQDVQFSA-N
XLogP7.26
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid
CID 126762134
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 56676422
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429206
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429209
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-decoxyphosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadecoxyphosphinic acid;9-[(2R)-2-[[methyl(octoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 157454370
[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 141050027
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429189
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613

Frequently Asked Questions

What is the IUPAC name of 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid?
The IUPAC name of 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid (CID 88899474) is 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid.
What is the SMILES notation for 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid?
The canonical SMILES for 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid is CCCCCCCCCCCCCCC(C)OC(CC)OP(=O)(O)CO[C@H](COC)Cn1cnc2c(OC)ncnc21.
What is the InChIKey of 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid?
The InChIKey is MZFPSJRVLWHHJV-QLLQDVQFSA-N. The full InChI is InChI=1S/C30H55N4O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-25(3)40-27(7-2)41-42(35,36)24-39-26(21-37-4)20-34-23-33-28-29(34)31-22-32-30(28)38-5/h22-23,25-27H,6-21,24H2,1-5H3,(H,35,36)/t25?,26-,27?/m0/s1.
What are the key properties of 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid?
1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid has a molecular weight of 614.77 g/mol, XLogP of 7.26, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecan-2-yloxypropoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid is sourced from PubChem (CID 88899474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).