[(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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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).