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

C14H14N5O4P — CID 135494321

IUPAC[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2/C=C/P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H14N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-6,8H,7H2,(H2,21,22,23)(H3,15,17,18,20)/b6-5+
InChIKeyZIHFEHLASQGCRW-AATRIKPKSA-N
MW347.27 g/mol
LogP0.90
Rot. Bonds4

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

[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid (PubChem CID 135494321) has the molecular formula C14H14N5O4P and a molecular weight of 347.27 g/mol. Its IUPAC name is [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid
PubChem CID135494321
Molecular FormulaC14H14N5O4P
Molecular Weight347.27 g/mol
Exact Mass347.08
IUPAC Name[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2/C=C/P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H14N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-6,8H,7H2,(H2,21,22,23)(H3,15,17,18,20)/b6-5+
InChIKeyZIHFEHLASQGCRW-AATRIKPKSA-N
XLogP0.90
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 50.90
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
8-Amino-9-benzylguanine
CID 135408972
[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
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1-phenylethyl)acetamide
CID 3126541
7-Benzyl-2-methylamino-1,7-dihydro-purin-6-one
CID 135412450
7-Oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxamide
CID 19691060
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzylsulfanylmethyl]-phosphonic acid
CID 135494363
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxymethyl]-phosphonic acid
CID 135678240

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid (CID 135494321) is [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid is Nc1nc2c(ncn2Cc2ccccc2/C=C/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]ethenyl]phosphonic acid?
The InChIKey is ZIHFEHLASQGCRW-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-6,8H,7H2,(H2,21,22,23)(H3,15,17,18,20)/b6-5+.
What are the key properties of [(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid?
[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid has a molecular weight of 347.27 g/mol, XLogP of 0.90, 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]ethenyl]phosphonic acid is sourced from PubChem (CID 135494321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).