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

C28H53N6O6P — CID 11973994

IUPAC[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)Cn1cnc2c(N)nc(N)nc21
InChIInChI=1S/C28H53N6O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-38-18-16-19-40-41(36,37)23-39-24(21-35)20-34-22-31-25-26(29)32-28(30)33-27(25)34/h22,24,35H,2-21,23H2,1H3,(H,36,37)(H4,29,30,32,33)
InChIKeyYYSSTJICDIBYLL-UHFFFAOYSA-N
MW600.74 g/mol
LogP5.42
Rot. Bonds26

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

[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 11973994) has the molecular formula C28H53N6O6P and a molecular weight of 600.74 g/mol. Its IUPAC name is [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
PubChem CID11973994
Molecular FormulaC28H53N6O6P
Molecular Weight600.74 g/mol
Exact Mass600.38
IUPAC Name[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)Cn1cnc2c(N)nc(N)nc21
InChIInChI=1S/C28H53N6O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-38-18-16-19-40-41(36,37)23-39-24(21-35)20-34-22-31-25-26(29)32-28(30)33-27(25)34/h22,24,35H,2-21,23H2,1H3,(H,36,37)(H4,29,30,32,33)
InChIKeyYYSSTJICDIBYLL-UHFFFAOYSA-N
XLogP5.42
TPSA180.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 56676422
[(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-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
[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
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
CID 144858397
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 165066292
[(2S)-1-(2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 71555228
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The IUPAC name of [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (CID 11973994) is [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.
What is the SMILES notation for [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The canonical SMILES for [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)Cn1cnc2c(N)nc(N)nc21.
What is the InChIKey of [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The InChIKey is YYSSTJICDIBYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N6O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-38-18-16-19-40-41(36,37)23-39-24(21-35)20-34-22-31-25-26(29)32-28(30)33-27(25)34/h22,24,35H,2-21,23H2,1H3,(H,36,37)(H4,29,30,32,33).
What are the key properties of [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 600.74 g/mol, XLogP of 5.42, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 11973994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).