[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid

C13H22N5O6P — CID 175017276

IUPAC[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
SMILESCCOC(OCC)(OC(C)Cn1cnc2c(N)ncnc21)P(=O)(O)O
InChIInChI=1S/C13H22N5O6P/c1-4-22-13(23-5-2,25(19,20)21)24-9(3)6-18-8-17-10-11(14)15-7-16-12(10)18/h7-9H,4-6H2,1-3H3,(H2,14,15,16)(H2,19,20,21)
InChIKeyQJUNNRWLESPMHK-UHFFFAOYSA-N
MW375.32 g/mol
LogP0.68
Rot. Bonds9

About [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid

[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid (PubChem CID 175017276) has the molecular formula C13H22N5O6P and a molecular weight of 375.32 g/mol. Its IUPAC name is [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid.

Molecular Properties

Compound Name[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
PubChem CID175017276
Molecular FormulaC13H22N5O6P
Molecular Weight375.32 g/mol
Exact Mass375.13
IUPAC Name[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
SMILESCCOC(OCC)(OC(C)Cn1cnc2c(N)ncnc21)P(=O)(O)O
InChIInChI=1S/C13H22N5O6P/c1-4-22-13(23-5-2,25(19,20)21)24-9(3)6-18-8-17-10-11(14)15-7-16-12(10)18/h7-9H,4-6H2,1-3H3,(H2,14,15,16)(H2,19,20,21)
InChIKeyQJUNNRWLESPMHK-UHFFFAOYSA-N
XLogP0.68
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141

Frequently Asked Questions

What is the IUPAC name of [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid?
The IUPAC name of [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid (CID 175017276) is [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid.
What is the SMILES notation for [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid?
The canonical SMILES for [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid is CCOC(OCC)(OC(C)Cn1cnc2c(N)ncnc21)P(=O)(O)O.
What is the InChIKey of [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid?
The InChIKey is QJUNNRWLESPMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N5O6P/c1-4-22-13(23-5-2,25(19,20)21)24-9(3)6-18-8-17-10-11(14)15-7-16-12(10)18/h7-9H,4-6H2,1-3H3,(H2,14,15,16)(H2,19,20,21).
What are the key properties of [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid?
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid has a molecular weight of 375.32 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid is sourced from PubChem (CID 175017276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).