4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid

C14H14N3O12PS2 — CID 4881

IUPAC4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyPNFZSRRRZNXSMF-WUKNDPDISA-N
MW511.38 g/mol
LogP1.43
Rot. Bonds8

About 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid

4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 4881) has the molecular formula C14H14N3O12PS2 and a molecular weight of 511.38 g/mol. Its IUPAC name is 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
PubChem CID4881
Molecular FormulaC14H14N3O12PS2
Molecular Weight511.38 g/mol
Exact Mass510.98
IUPAC Name4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyPNFZSRRRZNXSMF-WUKNDPDISA-N
XLogP1.43
TPSA250.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.38
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid with MolForge

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Related Compounds

Isoppads
CID 3978952
Ppads tetrasodium salt
CID 135484645
2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-pyridin-2-ylazo)-benzene-1,4-disulfonic acid
CID 135544334
(4-Formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate
CID 135995991
3-[2-[(2,5-Disulfophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]propanoic acid
CID 136088910
Ppads(4-)
CID 5034182
4-Chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135507286
3-[4-Formyl-5-hydroxy-6-methyl-2-[(4-sulfophenyl)diazenyl]-3-pyridinyl]propanoic acid
CID 136088912
2-[[4-Formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate
CID 3978951
2-(4,7-Dihydroxy-3-methyl-7-oxo-5,9-dihydro-6,8-dioxa-2-aza-7lambda*5*-phospha-benzocyclohepten-1-ylazo)-benzene-1,4-disulfonic acid
CID 135444796
2-[[5-Hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
CID 135474811
Ppaps
CID 129514

Frequently Asked Questions

What is the IUPAC name of 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid (CID 4881) is 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid is Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is PNFZSRRRZNXSMF-WUKNDPDISA-N. The full InChI is InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+.
What are the key properties of 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid?
4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 511.38 g/mol, XLogP of 1.43, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 4881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).