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

C28H53N6O5P — CID 46840933

IUPAC[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)nc(N)nc21
InChIInChI=1S/C28H53N6O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-37-19-17-20-39-40(35,36)23-38-24(2)21-34-22-31-25-26(29)32-28(30)33-27(25)34/h22,24H,3-21,23H2,1-2H3,(H,35,36)(H4,29,30,32,33)/t24-/m1/s1
InChIKeyWWKOVJDIRDDUJE-XMMPIXPASA-N
MW584.74 g/mol
LogP6.44
Rot. Bonds25

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

[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 46840933) has the molecular formula C28H53N6O5P and a molecular weight of 584.74 g/mol. Its IUPAC name is [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
PubChem CID46840933
Molecular FormulaC28H53N6O5P
Molecular Weight584.74 g/mol
Exact Mass584.38
IUPAC Name[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)nc(N)nc21
InChIInChI=1S/C28H53N6O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-37-19-17-20-39-40(35,36)23-38-24(2)21-34-22-31-25-26(29)32-28(30)33-27(25)34/h22,24H,3-21,23H2,1-2H3,(H,35,36)(H4,29,30,32,33)/t24-/m1/s1
InChIKeyWWKOVJDIRDDUJE-XMMPIXPASA-N
XLogP6.44
TPSA160.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.44
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

[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994
[(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
[(2R)-1-(2-amino-6-methoxypurin-9-yl)propan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 144858442
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane
CID 166636153
[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-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid
CID 167219507
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(3,3,3-trifluoropropyl)silyl]dodecoxy]propoxy]phosphinic acid
CID 156642438
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
CID 156642405

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The IUPAC name of [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (CID 46840933) is [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.
What is the SMILES notation for [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The canonical SMILES for [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)nc(N)nc21.
What is the InChIKey of [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The InChIKey is WWKOVJDIRDDUJE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H53N6O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-37-19-17-20-39-40(35,36)23-38-24(2)21-34-22-31-25-26(29)32-28(30)33-27(25)34/h22,24H,3-21,23H2,1-2H3,(H,35,36)(H4,29,30,32,33)/t24-/m1/s1.
What are the key properties of [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 584.74 g/mol, XLogP of 6.44, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 46840933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).