[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid

C30H57N6O6P — CID 56676422

IUPAC[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@@H](COC)Cn1cnc2c(N)nc(N)nc21
InChIInChI=1S/C30H57N6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40-20-21-42-43(37,38)25-41-26(23-39-2)22-36-24-33-27-28(31)34-30(32)35-29(27)36/h24,26H,3-23,25H2,1-2H3,(H,37,38)(H4,31,32,34,35)/t26-/m1/s1
InChIKeyXWJILSSKWKLZMR-AREMUKBSSA-N
MW628.80 g/mol
LogP6.46
Rot. Bonds28

About [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid

[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid (PubChem CID 56676422) has the molecular formula C30H57N6O6P and a molecular weight of 628.80 g/mol. Its IUPAC name is [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
PubChem CID56676422
Molecular FormulaC30H57N6O6P
Molecular Weight628.80 g/mol
Exact Mass628.41
IUPAC Name[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@@H](COC)Cn1cnc2c(N)nc(N)nc21
InChIInChI=1S/C30H57N6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40-20-21-42-43(37,38)25-41-26(23-39-2)22-36-24-33-27-28(31)34-30(32)35-29(27)36/h24,26H,3-23,25H2,1-2H3,(H,37,38)(H4,31,32,34,35)/t26-/m1/s1
InChIKeyXWJILSSKWKLZMR-AREMUKBSSA-N
XLogP6.46
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994
[1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2S)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-methoxyethoxy)phosphinic acid;[(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 159367002
sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
CID 56676423
[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 46840933
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429189
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 136617763
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?
The IUPAC name of [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid (CID 56676422) is [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid.
What is the SMILES notation for [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?
The canonical SMILES for [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid is CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@@H](COC)Cn1cnc2c(N)nc(N)nc21.
What is the InChIKey of [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?
The InChIKey is XWJILSSKWKLZMR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H57N6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40-20-21-42-43(37,38)25-41-26(23-39-2)22-36-24-33-27-28(31)34-30(32)35-29(27)36/h24,26H,3-23,25H2,1-2H3,(H,37,38)(H4,31,32,34,35)/t26-/m1/s1.
What are the key properties of [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?
[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid has a molecular weight of 628.80 g/mol, XLogP of 6.46, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid is sourced from PubChem (CID 56676422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).