[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid

C9H13N6O3P — CID 6474330

IUPAC[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
SMILESNc1nc(N)c2ncn(CC/C=C/P(=O)(O)O)c2n1
InChIInChI=1S/C9H13N6O3P/c10-7-6-8(14-9(11)13-7)15(5-12-6)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H4,10,11,13,14)/b4-2+
InChIKeyHTDBQGIUOZUYHF-DUXPYHPUSA-N
MW284.22 g/mol
LogP0.07
Rot. Bonds4

About [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid

[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid (PubChem CID 6474330) has the molecular formula C9H13N6O3P and a molecular weight of 284.22 g/mol. Its IUPAC name is [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
PubChem CID6474330
Molecular FormulaC9H13N6O3P
Molecular Weight284.22 g/mol
Exact Mass284.08
IUPAC Name[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
SMILESNc1nc(N)c2ncn(CC/C=C/P(=O)(O)O)c2n1
InChIInChI=1S/C9H13N6O3P/c10-7-6-8(14-9(11)13-7)15(5-12-6)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H4,10,11,13,14)/b4-2+
InChIKeyHTDBQGIUOZUYHF-DUXPYHPUSA-N
XLogP0.07
TPSA153.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 50.07
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

[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
CID 153469313
2-[2-(2,6-diaminopurin-9-yl)ethoxy]ethanol
CID 143078293
9-propylpurine-2,6-diamine;dihydrochloride
CID 141031131
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477
[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid
CID 88548050
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433
2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
CID 15516211
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
[(E)-3-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880407

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid?
The IUPAC name of [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid (CID 6474330) is [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid is Nc1nc(N)c2ncn(CC/C=C/P(=O)(O)O)c2n1.
What is the InChIKey of [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid?
The InChIKey is HTDBQGIUOZUYHF-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H13N6O3P/c10-7-6-8(14-9(11)13-7)15(5-12-6)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H4,10,11,13,14)/b4-2+.
What are the key properties of [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid?
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid has a molecular weight of 284.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid is sourced from PubChem (CID 6474330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).