[3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate

C14H17N3O9P2 — CID 135515192

IUPAC[3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate
SMILESCc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIInChI=1S/C14H17N3O9P2/c1-9-13(18)11(7-25-27(19,20)21)12(8-26-28(22,23)24)14(15-9)17-16-10-5-3-2-4-6-10/h2-6,18H,7-8H2,1H3,(H2,19,20,21)(H2,22,23,24)/b17-16+
InChIKeyZBRSNWWNTFRHJQ-WUKNDPDISA-N
MW433.25 g/mol
LogP2.73
Rot. Bonds8

About [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate

[3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate (PubChem CID 135515192) has the molecular formula C14H17N3O9P2 and a molecular weight of 433.25 g/mol. Its IUPAC name is [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate
PubChem CID135515192
Molecular FormulaC14H17N3O9P2
Molecular Weight433.25 g/mol
Exact Mass433.04
IUPAC Name[3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate
SMILESCc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIInChI=1S/C14H17N3O9P2/c1-9-13(18)11(7-25-27(19,20)21)12(8-26-28(22,23)24)14(15-9)17-16-10-5-3-2-4-6-10/h2-6,18H,7-8H2,1H3,(H2,19,20,21)(H2,22,23,24)/b17-16+
InChIKeyZBRSNWWNTFRHJQ-WUKNDPDISA-N
XLogP2.73
TPSA191.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate (CID 135515192) is [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate is Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O.
What is the InChIKey of [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is ZBRSNWWNTFRHJQ-WUKNDPDISA-N. The full InChI is InChI=1S/C14H17N3O9P2/c1-9-13(18)11(7-25-27(19,20)21)12(8-26-28(22,23)24)14(15-9)17-16-10-5-3-2-4-6-10/h2-6,18H,7-8H2,1H3,(H2,19,20,21)(H2,22,23,24)/b17-16+.
What are the key properties of [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate?
[3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 433.25 g/mol, XLogP of 2.73, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 135515192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).