[(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid

C15H16N5O4P — CID 135678244

IUPAC[(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(/C=C/CP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C15H16N5O4P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-11-4-1-3-10(7-11)5-2-6-25(22,23)24/h1-5,7,9H,6,8H2,(H2,22,23,24)(H3,16,18,19,21)/b5-2+
InChIKeyVZDYGMKUGAQYGY-GORDUTHDSA-N
MW361.30 g/mol
LogP0.94
Rot. Bonds5

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

[(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid (PubChem CID 135678244) has the molecular formula C15H16N5O4P and a molecular weight of 361.30 g/mol. Its IUPAC name is [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid
PubChem CID135678244
Molecular FormulaC15H16N5O4P
Molecular Weight361.30 g/mol
Exact Mass361.09
IUPAC Name[(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(/C=C/CP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C15H16N5O4P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-11-4-1-3-10(7-11)5-2-6-25(22,23)24/h1-5,7,9H,6,8H2,(H2,22,23,24)(H3,16,18,19,21)/b5-2+
InChIKeyVZDYGMKUGAQYGY-GORDUTHDSA-N
XLogP0.94
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Fenethylline
CID 19527
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
Stk237441
CID 2785128
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3870176
8-Amino-9-benzylguanine
CID 135408972
Mdl 74428
CID 135494321
[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
CID 135529934
8-Amino-7-benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 677345
3-Methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione
CID 2987820
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1-phenylethyl)acetamide
CID 3126541
1H-Purine-2,6-dione, 3,7-dihydro-8-((phenylmethyl)amino)-1,3,7-trimethyl-
CID 64137

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid?
The IUPAC name of [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid (CID 135678244) is [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid is Nc1nc2c(ncn2Cc2cccc(/C=C/CP(=O)(O)O)c2)c(=O)[nH]1.
What is the InChIKey of [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid?
The InChIKey is VZDYGMKUGAQYGY-GORDUTHDSA-N. The full InChI is InChI=1S/C15H16N5O4P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-11-4-1-3-10(7-11)5-2-6-25(22,23)24/h1-5,7,9H,6,8H2,(H2,22,23,24)(H3,16,18,19,21)/b5-2+.
What are the key properties of [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid?
[(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid has a molecular weight of 361.30 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]prop-2-enyl]phosphonic acid is sourced from PubChem (CID 135678244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).