1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid

C9H14N5O3P — CID 144949236

IUPAC1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(O)O
InChIInChI=1S/C9H14N5O3P/c1-6(17-5-18(15)16)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6,15-16H,2,5H2,1H3,(H2,10,11,12)
InChIKeyQANRSDWHZCPWPH-UHFFFAOYSA-N
MW271.22 g/mol
LogP0.07
Rot. Bonds5

About 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid

1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid (PubChem CID 144949236) has the molecular formula C9H14N5O3P and a molecular weight of 271.22 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
PubChem CID144949236
Molecular FormulaC9H14N5O3P
Molecular Weight271.22 g/mol
Exact Mass271.08
IUPAC Name1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(O)O
InChIInChI=1S/C9H14N5O3P/c1-6(17-5-18(15)16)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6,15-16H,2,5H2,1H3,(H2,10,11,12)
InChIKeyQANRSDWHZCPWPH-UHFFFAOYSA-N
XLogP0.07
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
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-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[(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
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid?
The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid (CID 144949236) is 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid.
What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid?
The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid is CC(Cn1cnc2c(N)ncnc21)OCP(O)O.
What is the InChIKey of 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid?
The InChIKey is QANRSDWHZCPWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O3P/c1-6(17-5-18(15)16)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6,15-16H,2,5H2,1H3,(H2,10,11,12).
What are the key properties of 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid?
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid has a molecular weight of 271.22 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid is sourced from PubChem (CID 144949236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).