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

C10H14N5O4P — CID 135541417

IUPAC[(Z)-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-UPHRSURJSA-N
MW299.23 g/mol
LogP-0.17
Rot. Bonds5

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

[(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid (PubChem CID 135541417) has the molecular formula C10H14N5O4P and a molecular weight of 299.23 g/mol. Its IUPAC name is [(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
PubChem CID135541417
Molecular FormulaC10H14N5O4P
Molecular Weight299.23 g/mol
Exact Mass299.08
IUPAC Name[(Z)-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-UPHRSURJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid?
The IUPAC name of [(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid (CID 135541417) is [(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid.
What is the SMILES notation for [(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid?
The canonical SMILES for [(Z)-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 [(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid?
The InChIKey is XQMQEFXAYHQNGL-UPHRSURJSA-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 [(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid?
[(Z)-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 [(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid is sourced from PubChem (CID 135541417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).