2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid

C11H18N5O5P — CID 135461800

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N5O5P/c1-7(2)21-22(18,19)6-20-4-3-16-5-13-8-9(16)14-11(12)15-10(8)17/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H3,12,14,15,17)
InChIKeyXTHDWDARUULOJT-UHFFFAOYSA-N
MW331.27 g/mol
LogP0.29
Rot. Bonds7

About 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid (PubChem CID 135461800) has the molecular formula C11H18N5O5P and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid
PubChem CID135461800
Molecular FormulaC11H18N5O5P
Molecular Weight331.27 g/mol
Exact Mass331.10
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N5O5P/c1-7(2)21-22(18,19)6-20-4-3-16-5-13-8-9(16)14-11(12)15-10(8)17/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H3,12,14,15,17)
InChIKeyXTHDWDARUULOJT-UHFFFAOYSA-N
XLogP0.29
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid (CID 135461800) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid is CC(C)OP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid?
The InChIKey is XTHDWDARUULOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O5P/c1-7(2)21-22(18,19)6-20-4-3-16-5-13-8-9(16)14-11(12)15-10(8)17/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H3,12,14,15,17).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid?
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid has a molecular weight of 331.27 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 135461800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).