[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid

C9H12N5O4P — CID 67880418

IUPAC[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
SMILESC/C=C(\OCn1cnc2c(N)ncnc21)P(=O)(O)O
InChIInChI=1S/C9H12N5O4P/c1-2-6(19(15,16)17)18-5-14-4-13-7-8(10)11-3-12-9(7)14/h2-4H,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/b6-2+
InChIKeyYFGYKWMKBMVCJG-QHHAFSJGSA-N
MW285.20 g/mol
LogP0.42
Rot. Bonds4

About [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid

[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid (PubChem CID 67880418) has the molecular formula C9H12N5O4P and a molecular weight of 285.20 g/mol. Its IUPAC name is [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
PubChem CID67880418
Molecular FormulaC9H12N5O4P
Molecular Weight285.20 g/mol
Exact Mass285.06
IUPAC Name[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
SMILESC/C=C(\OCn1cnc2c(N)ncnc21)P(=O)(O)O
InChIInChI=1S/C9H12N5O4P/c1-2-6(19(15,16)17)18-5-14-4-13-7-8(10)11-3-12-9(7)14/h2-4H,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/b6-2+
InChIKeyYFGYKWMKBMVCJG-QHHAFSJGSA-N
XLogP0.42
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880407
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-(2-methoxyiminoethyl)purin-6-amine
CID 173359043
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
CID 175017276
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid?
The IUPAC name of [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid (CID 67880418) is [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid is C/C=C(\OCn1cnc2c(N)ncnc21)P(=O)(O)O.
What is the InChIKey of [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid?
The InChIKey is YFGYKWMKBMVCJG-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H12N5O4P/c1-2-6(19(15,16)17)18-5-14-4-13-7-8(10)11-3-12-9(7)14/h2-4H,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/b6-2+.
What are the key properties of [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid?
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid has a molecular weight of 285.20 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid is sourced from PubChem (CID 67880418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).