1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid

C9H14N5O5P — CID 18406123

IUPAC1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid
SMILESCC(Cn1c(N)nc2nc[nH]c2c1=O)OCP(=O)(O)O
InChIInChI=1S/C9H14N5O5P/c1-5(19-4-20(16,17)18)2-14-8(15)6-7(12-3-11-6)13-9(14)10/h3,5H,2,4H2,1H3,(H2,10,13)(H,11,12)(H2,16,17,18)
InChIKeyWHLBPVVXHPVMPP-UHFFFAOYSA-N
MW303.22 g/mol
LogP-0.76
Rot. Bonds5

About 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid

1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid (PubChem CID 18406123) has the molecular formula C9H14N5O5P and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid
PubChem CID18406123
Molecular FormulaC9H14N5O5P
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid
SMILESCC(Cn1c(N)nc2nc[nH]c2c1=O)OCP(=O)(O)O
InChIInChI=1S/C9H14N5O5P/c1-5(19-4-20(16,17)18)2-14-8(15)6-7(12-3-11-6)13-9(14)10/h3,5H,2,4H2,1H3,(H2,10,13)(H,11,12)(H2,16,17,18)
InChIKeyWHLBPVVXHPVMPP-UHFFFAOYSA-N
XLogP-0.76
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid
CID 67726146
1-(2-amino-6-oxo-7H-purin-3-yl)propan-2-yloxymethylphosphonic acid
CID 140652919
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
2-amino-1-(2-phenylpropyl)-7H-purin-6-one;hydrochloride
CID 126666255
[(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid
CID 67334151
2-amino-1-[4-hydroxy-2-(hydroxymethyl)butyl]-7H-purin-6-one
CID 66740137
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid
CID 68824156
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
2-amino-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-7H-purin-6-one
CID 70210832
2-amino-1-(2-piperidin-1-ylethyl)-7H-purin-6-one
CID 118455615
1,2-diamino-7H-purin-6-one
CID 15628862

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid?
The IUPAC name of 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid (CID 18406123) is 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid is CC(Cn1c(N)nc2nc[nH]c2c1=O)OCP(=O)(O)O.
What is the InChIKey of 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid?
The InChIKey is WHLBPVVXHPVMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O5P/c1-5(19-4-20(16,17)18)2-14-8(15)6-7(12-3-11-6)13-9(14)10/h3,5H,2,4H2,1H3,(H2,10,13)(H,11,12)(H2,16,17,18).
What are the key properties of 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid?
1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid has a molecular weight of 303.22 g/mol, XLogP of -0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid is sourced from PubChem (CID 18406123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).