[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid

C14H13FN5O4P — CID 135513959

IUPAC[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2/C=C(\F)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H13FN5O4P/c15-10(25(22,23)24)5-8-3-1-2-4-9(8)6-20-7-17-11-12(20)18-14(16)19-13(11)21/h1-5,7H,6H2,(H2,22,23,24)(H3,16,18,19,21)/b10-5+
InChIKeyAEMSKSDTIXCPHB-BJMVGYQFSA-N
MW365.26 g/mol
LogP1.20
Rot. Bonds4

About [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid

[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid (PubChem CID 135513959) has the molecular formula C14H13FN5O4P and a molecular weight of 365.26 g/mol. Its IUPAC name is [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid
PubChem CID135513959
Molecular FormulaC14H13FN5O4P
Molecular Weight365.26 g/mol
Exact Mass365.07
IUPAC Name[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2/C=C(\F)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H13FN5O4P/c15-10(25(22,23)24)5-8-3-1-2-4-9(8)6-20-7-17-11-12(20)18-14(16)19-13(11)21/h1-5,7H,6H2,(H2,22,23,24)(H3,16,18,19,21)/b10-5+
InChIKeyAEMSKSDTIXCPHB-BJMVGYQFSA-N
XLogP1.20
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 51.20
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)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid (CID 135513959) is [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid is Nc1nc2c(ncn2Cc2ccccc2/C=C(\F)P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid?
The InChIKey is AEMSKSDTIXCPHB-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H13FN5O4P/c15-10(25(22,23)24)5-8-3-1-2-4-9(8)6-20-7-17-11-12(20)18-14(16)19-13(11)21/h1-5,7H,6H2,(H2,22,23,24)(H3,16,18,19,21)/b10-5+.
What are the key properties of [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid?
[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid has a molecular weight of 365.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid is sourced from PubChem (CID 135513959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).