[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid

C9H12N5O4P — CID 6474323

IUPAC[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
SMILESNc1ncnc2c1ncn2OCC/C=C/P(=O)(O)O
InChIInChI=1S/C9H12N5O4P/c10-8-7-9(12-5-11-8)14(6-13-7)18-3-1-2-4-19(15,16)17/h2,4-6H,1,3H2,(H2,10,11,12)(H2,15,16,17)/b4-2+
InChIKeyNDUZBIYAVVGZQH-DUXPYHPUSA-N
MW285.20 g/mol
LogP-0.08
Rot. Bonds5

About [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid

[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid (PubChem CID 6474323) has the molecular formula C9H12N5O4P and a molecular weight of 285.20 g/mol. Its IUPAC name is [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
PubChem CID6474323
Molecular FormulaC9H12N5O4P
Molecular Weight285.20 g/mol
Exact Mass285.06
IUPAC Name[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
SMILESNc1ncnc2c1ncn2OCC/C=C/P(=O)(O)O
InChIInChI=1S/C9H12N5O4P/c10-8-7-9(12-5-11-8)14(6-13-7)18-3-1-2-4-19(15,16)17/h2,4-6H,1,3H2,(H2,10,11,12)(H2,15,16,17)/b4-2+
InChIKeyNDUZBIYAVVGZQH-DUXPYHPUSA-N
XLogP-0.08
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
CID 67880433
[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
CID 3009295
(6-aminopurin-9-yl) formate
CID 57250144
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 10363787
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
CID 173307525
[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
CID 54118181
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid?
The IUPAC name of [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid (CID 6474323) is [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid is Nc1ncnc2c1ncn2OCC/C=C/P(=O)(O)O.
What is the InChIKey of [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid?
The InChIKey is NDUZBIYAVVGZQH-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H12N5O4P/c10-8-7-9(12-5-11-8)14(6-13-7)18-3-1-2-4-19(15,16)17/h2,4-6H,1,3H2,(H2,10,11,12)(H2,15,16,17)/b4-2+.
What are the key properties of [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid?
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid has a molecular weight of 285.20 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid is sourced from PubChem (CID 6474323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).