[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid

C10H14N5O4P — CID 135416385

IUPAC[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
SMILESNc1nc2c(ncn2C/C=C/CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H14N5O4P/c11-10-13-8-7(9(16)14-10)12-6-15(8)4-2-1-3-5-20(17,18)19/h1-2,6H,3-5H2,(H2,17,18,19)(H3,11,13,14,16)/b2-1+
InChIKeyXQMQEFXAYHQNGL-OWOJBTEDSA-N
MW299.23 g/mol
LogP-0.17
Rot. Bonds5

About [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid

[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid (PubChem CID 135416385) has the molecular formula C10H14N5O4P and a molecular weight of 299.23 g/mol. Its IUPAC name is [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
PubChem CID135416385
Molecular FormulaC10H14N5O4P
Molecular Weight299.23 g/mol
Exact Mass299.08
IUPAC Name[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
SMILESNc1nc2c(ncn2C/C=C/CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H14N5O4P/c11-10-13-8-7(9(16)14-10)12-6-15(8)4-2-1-3-5-20(17,18)19/h1-2,6H,3-5H2,(H2,17,18,19)(H3,11,13,14,16)/b2-1+
InChIKeyXQMQEFXAYHQNGL-OWOJBTEDSA-N
XLogP-0.17
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-(3-aminoprop-2-enyl)-1H-purin-6-one
CID 173024562
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid
CID 88548050
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid
CID 155552605
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid
CID 164625534
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid?
The IUPAC name of [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid (CID 135416385) is [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid.
What is the SMILES notation for [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid?
The canonical SMILES for [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid is Nc1nc2c(ncn2C/C=C/CCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid?
The InChIKey is XQMQEFXAYHQNGL-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H14N5O4P/c11-10-13-8-7(9(16)14-10)12-6-15(8)4-2-1-3-5-20(17,18)19/h1-2,6H,3-5H2,(H2,17,18,19)(H3,11,13,14,16)/b2-1+.
What are the key properties of [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid?
[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid has a molecular weight of 299.23 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid is sourced from PubChem (CID 135416385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).