7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

C15H12N3O6P — CID 18694083

IUPAC7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESO=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1cccc(CP(=O)(O)O)c1C3
InChIInChI=1S/C15H12N3O6P/c19-14-13-16-10(15(20)21)5-18(13)11-4-9-7(6-25(22,23)24)2-1-3-8(9)12(11)17-14/h1-3,5H,4,6H2,(H,17,19)(H,20,21)(H2,22,23,24)
InChIKeyHUVYSPNFUQVXSP-UHFFFAOYSA-N
MW361.25 g/mol
LogP0.97
Rot. Bonds3

About 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (PubChem CID 18694083) has the molecular formula C15H12N3O6P and a molecular weight of 361.25 g/mol. Its IUPAC name is 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
PubChem CID18694083
Molecular FormulaC15H12N3O6P
Molecular Weight361.25 g/mol
Exact Mass361.05
IUPAC Name7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESO=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1cccc(CP(=O)(O)O)c1C3
InChIInChI=1S/C15H12N3O6P/c19-14-13-16-10(15(20)21)5-18(13)11-4-9-7(6-25(22,23)24)2-1-3-8(9)12(11)17-14/h1-3,5H,4,6H2,(H,17,19)(H,20,21)(H2,22,23,24)
InChIKeyHUVYSPNFUQVXSP-UHFFFAOYSA-N
XLogP0.97
TPSA144.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The IUPAC name of 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (CID 18694083) is 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.
What is the SMILES notation for 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The canonical SMILES for 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is O=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1cccc(CP(=O)(O)O)c1C3.
What is the InChIKey of 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The InChIKey is HUVYSPNFUQVXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3O6P/c19-14-13-16-10(15(20)21)5-18(13)11-4-9-7(6-25(22,23)24)2-1-3-8(9)12(11)17-14/h1-3,5H,4,6H2,(H,17,19)(H,20,21)(H2,22,23,24).
What are the key properties of 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid has a molecular weight of 361.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-14-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is sourced from PubChem (CID 18694083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).