[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid

C9H14N5O4P — CID 69163957

IUPAC[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
SMILESCC(C)OC(n1cnc2c(N)ncnc21)P(=O)(O)O
InChIInChI=1S/C9H14N5O4P/c1-5(2)18-9(19(15,16)17)14-4-13-6-7(10)11-3-12-8(6)14/h3-5,9H,1-2H3,(H2,10,11,12)(H2,15,16,17)
InChIKeyOJSNMEYOKWIHBR-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.47
Rot. Bonds4

About [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid

[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid (PubChem CID 69163957) has the molecular formula C9H14N5O4P and a molecular weight of 287.22 g/mol. Its IUPAC name is [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid.

Molecular Properties

Compound Name[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
PubChem CID69163957
Molecular FormulaC9H14N5O4P
Molecular Weight287.22 g/mol
Exact Mass287.08
IUPAC Name[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
SMILESCC(C)OC(n1cnc2c(N)ncnc21)P(=O)(O)O
InChIInChI=1S/C9H14N5O4P/c1-5(2)18-9(19(15,16)17)14-4-13-6-7(10)11-3-12-8(6)14/h3-5,9H,1-2H3,(H2,10,11,12)(H2,15,16,17)
InChIKeyOJSNMEYOKWIHBR-UHFFFAOYSA-N
XLogP0.47
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
CID 118952572
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
CID 173465381
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396

Frequently Asked Questions

What is the IUPAC name of [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid?
The IUPAC name of [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid (CID 69163957) is [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid.
What is the SMILES notation for [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid?
The canonical SMILES for [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid is CC(C)OC(n1cnc2c(N)ncnc21)P(=O)(O)O.
What is the InChIKey of [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid?
The InChIKey is OJSNMEYOKWIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O4P/c1-5(2)18-9(19(15,16)17)14-4-13-6-7(10)11-3-12-8(6)14/h3-5,9H,1-2H3,(H2,10,11,12)(H2,15,16,17).
What are the key properties of [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid?
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid has a molecular weight of 287.22 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid is sourced from PubChem (CID 69163957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).