[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid

C29H54N5O6P — CID 10031478

IUPAC[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C29H54N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-19-20-40-41(36,37)25-39-26(22-35)21-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26,35H,2-22,25H2,1H3,(H,36,37)(H2,30,31,32)/t26-/m0/s1
InChIKeyHMMRNEAGFOALKT-SANMLTNESA-N
MW599.75 g/mol
LogP6.22
Rot. Bonds27

About [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid

[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid (PubChem CID 10031478) has the molecular formula C29H54N5O6P and a molecular weight of 599.75 g/mol. Its IUPAC name is [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
PubChem CID10031478
Molecular FormulaC29H54N5O6P
Molecular Weight599.75 g/mol
Exact Mass599.38
IUPAC Name[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C29H54N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-19-20-40-41(36,37)25-39-26(22-35)21-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26,35H,2-22,25H2,1H3,(H,36,37)(H2,30,31,32)/t26-/m0/s1
InChIKeyHMMRNEAGFOALKT-SANMLTNESA-N
XLogP6.22
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid
CID 91215842
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
[(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
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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
CID 156642405
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?
The IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid (CID 10031478) is [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid.
What is the SMILES notation for [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?
The canonical SMILES for [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid is CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21.
What is the InChIKey of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?
The InChIKey is HMMRNEAGFOALKT-SANMLTNESA-N. The full InChI is InChI=1S/C29H54N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-19-20-40-41(36,37)25-39-26(22-35)21-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26,35H,2-22,25H2,1H3,(H,36,37)(H2,30,31,32)/t26-/m0/s1.
What are the key properties of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid has a molecular weight of 599.75 g/mol, XLogP of 6.22, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid is sourced from PubChem (CID 10031478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).