2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid

C11H15N6O4P — CID 5271678

IUPAC2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
SMILESC#CCNc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C11H15N6O4P/c1-2-3-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-21-7-22(18,19)20/h1,6H,3-5,7H2,(H2,18,19,20)(H3,12,13,15,16)
InChIKeyYCXSWGHBLJGPFE-UHFFFAOYSA-N
MW326.25 g/mol
LogP-0.39
Rot. Bonds7

About 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid

2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid (PubChem CID 5271678) has the molecular formula C11H15N6O4P and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
PubChem CID5271678
Molecular FormulaC11H15N6O4P
Molecular Weight326.25 g/mol
Exact Mass326.09
IUPAC Name2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
SMILESC#CCNc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C11H15N6O4P/c1-2-3-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-21-7-22(18,19)20/h1,6H,3-5,7H2,(H2,18,19,20)(H3,12,13,15,16)
InChIKeyYCXSWGHBLJGPFE-UHFFFAOYSA-N
XLogP-0.39
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
CID 44583132
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
CID 143387020
9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019
2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
CID 10861234
methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 159123861
2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
CID 24888133
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
CID 118972725
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
CID 90869359
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid?
The IUPAC name of 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid (CID 5271678) is 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid.
What is the SMILES notation for 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid?
The canonical SMILES for 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid is C#CCNc1nc(N)nc2c1ncn2CCOCP(=O)(O)O.
What is the InChIKey of 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid?
The InChIKey is YCXSWGHBLJGPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N6O4P/c1-2-3-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-21-7-22(18,19)20/h1,6H,3-5,7H2,(H2,18,19,20)(H3,12,13,15,16).
What are the key properties of 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid?
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid has a molecular weight of 326.25 g/mol, XLogP of -0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid is sourced from PubChem (CID 5271678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).