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

C28H52N5O6P — CID 6479185

IUPAC[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C28H52N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-37-18-16-19-39-40(35,36)24-38-25(21-34)20-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25,34H,2-21,24H2,1H3,(H,35,36)(H2,29,30,31)/t25-/m0/s1
InChIKeyDPIOHFGAQQGXIS-VWLOTQADSA-N
MW585.73 g/mol
LogP5.83
Rot. Bonds26

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

[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 6479185) has the molecular formula C28H52N5O6P and a molecular weight of 585.73 g/mol. Its IUPAC name is [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
PubChem CID6479185
Molecular FormulaC28H52N5O6P
Molecular Weight585.73 g/mol
Exact Mass585.37
IUPAC Name[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C28H52N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-37-18-16-19-39-40(35,36)24-38-25(21-34)20-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25,34H,2-21,24H2,1H3,(H,35,36)(H2,29,30,31)/t25-/m0/s1
InChIKeyDPIOHFGAQQGXIS-VWLOTQADSA-N
XLogP5.83
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 55.83
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-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994
[(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
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid
CID 91215842
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 56676422
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane
CID 166636153
[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
CID 24770666
[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 46840933
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid
CID 167219507
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (CID 6479185) is [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.
What is the SMILES notation for [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The canonical SMILES for [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=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-(3-hexadecoxypropoxy)phosphinic acid?
The InChIKey is DPIOHFGAQQGXIS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H52N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-37-18-16-19-39-40(35,36)24-38-25(21-34)20-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25,34H,2-21,24H2,1H3,(H,35,36)(H2,29,30,31)/t25-/m0/s1.
What are the key properties of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 585.73 g/mol, XLogP of 5.83, 26 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-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 6479185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).