3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate

C18H14N4O13PS2- — CID 137003119

IUPAC3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate
SMILESCc1nc(/N=N/c2cc(S(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C18H15N4O13PS2/c1-8-17(24)13(6-23)14(7-35-36(27,28)29)18(19-8)21-20-9-2-12-11(15(3-9)37(30)31)4-10(22(25)26)5-16(12)38(32,33)34/h2-6,24H,7H2,1H3,(H,30,31)(H2,27,28,29)(H,32,33,34)/p-1/b21-20+
InChIKeyNXNMBWUNSPMUQC-QZQOTICOSA-M
MW589.43 g/mol
LogP2.48
Rot. Bonds9

About 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate

3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate (PubChem CID 137003119) has the molecular formula C18H14N4O13PS2- and a molecular weight of 589.43 g/mol. Its IUPAC name is 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate.

Molecular Properties

Compound Name3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate
PubChem CID137003119
Molecular FormulaC18H14N4O13PS2-
Molecular Weight589.43 g/mol
Exact Mass588.97
IUPAC Name3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate
SMILESCc1nc(/N=N/c2cc(S(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C18H15N4O13PS2/c1-8-17(24)13(6-23)14(7-35-36(27,28)29)18(19-8)21-20-9-2-12-11(15(3-9)37(30)31)4-10(22(25)26)5-16(12)38(32,33)34/h2-6,24H,7H2,1H3,(H,30,31)(H2,27,28,29)(H,32,33,34)/p-1/b21-20+
InChIKeyNXNMBWUNSPMUQC-QZQOTICOSA-M
XLogP2.48
TPSA279.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.43
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 137218434
CID 137218434
4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
CID 177375416
3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid
CID 146015364
sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate
CID 172875053
2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 171378381
4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135528154
3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
CID 145144484
3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid
CID 143971979
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride
CID 135439961
[5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid
CID 136825213
3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate
CID 146015363

Frequently Asked Questions

What is the IUPAC name of 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate?
The IUPAC name of 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate (CID 137003119) is 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate.
What is the SMILES notation for 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate?
The canonical SMILES for 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate is Cc1nc(/N=N/c2cc(S(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate?
The InChIKey is NXNMBWUNSPMUQC-QZQOTICOSA-M. The full InChI is InChI=1S/C18H15N4O13PS2/c1-8-17(24)13(6-23)14(7-35-36(27,28)29)18(19-8)21-20-9-2-12-11(15(3-9)37(30)31)4-10(22(25)26)5-16(12)38(32,33)34/h2-6,24H,7H2,1H3,(H,30,31)(H2,27,28,29)(H,32,33,34)/p-1/b21-20+.
What are the key properties of 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate?
3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate has a molecular weight of 589.43 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate is sourced from PubChem (CID 137003119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).