[(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid

C9H12N5O4P — CID 135432844

IUPAC[(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid
SMILESNc1nc2c(ncn2CC/C=C/P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N5O4P/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H3,10,12,13,15)/b4-2+
InChIKeyIKFPRPWLVDJMBV-DUXPYHPUSA-N
MW285.20 g/mol
LogP-0.22
Rot. Bonds4

About [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid

[(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid (PubChem CID 135432844) has the molecular formula C9H12N5O4P and a molecular weight of 285.20 g/mol. Its IUPAC name is [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid
PubChem CID135432844
Molecular FormulaC9H12N5O4P
Molecular Weight285.20 g/mol
Exact Mass285.06
IUPAC Name[(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid
SMILESNc1nc2c(ncn2CC/C=C/P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N5O4P/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H3,10,12,13,15)/b4-2+
InChIKeyIKFPRPWLVDJMBV-DUXPYHPUSA-N
XLogP-0.22
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid?
The IUPAC name of [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid (CID 135432844) is [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid is Nc1nc2c(ncn2CC/C=C/P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid?
The InChIKey is IKFPRPWLVDJMBV-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H12N5O4P/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H3,10,12,13,15)/b4-2+.
What are the key properties of [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid?
[(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid has a molecular weight of 285.20 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-amino-6-oxo-1H-purin-9-yl)but-1-enyl]phosphonic acid is sourced from PubChem (CID 135432844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).