sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate

C10H13N4NaO9S — CID 139200933

IUPACsodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate
SMILESO.O.O.O=c1[nH]c(O)c(/N=N/c2ccccc2S(=O)(=O)[O-])c(=O)[nH]1.[Na+]
InChIInChI=1S/C10H8N4O6S.Na.3H2O/c15-8-7(9(16)12-10(17)11-8)14-13-5-3-1-2-4-6(5)21(18,19)20;;;;/h1-4H,(H,18,19,20)(H3,11,12,15,16,17);;3*1H2/q;+1;;;/p-1/b14-13+;;;;
InChIKeyCOORAXJJJCNWNN-XURWPRCOSA-M
MW388.29 g/mol
LogP-5.38
Rot. Bonds3

About sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate

sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate (PubChem CID 139200933) has the molecular formula C10H13N4NaO9S and a molecular weight of 388.29 g/mol. Its IUPAC name is sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate.

Molecular Properties

Compound Namesodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate
PubChem CID139200933
Molecular FormulaC10H13N4NaO9S
Molecular Weight388.29 g/mol
Exact Mass388.03
IUPAC Namesodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate
SMILESO.O.O.O=c1[nH]c(O)c(/N=N/c2ccccc2S(=O)(=O)[O-])c(=O)[nH]1.[Na+]
InChIInChI=1S/C10H8N4O6S.Na.3H2O/c15-8-7(9(16)12-10(17)11-8)14-13-5-3-1-2-4-6(5)21(18,19)20;;;;/h1-4H,(H,18,19,20)(H3,11,12,15,16,17);;3*1H2/q;+1;;;/p-1/b14-13+;;;;
InChIKeyCOORAXJJJCNWNN-XURWPRCOSA-M
XLogP-5.38
TPSA262.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 5-5.38
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-[(2-nitrophenyl)diazenyl]-1H-pyrimidine-2,4-dione
CID 2754543
6-hydroxy-5-[(2-nitro-4-phenylphenyl)diazenyl]-1H-pyrimidine-2,4-dione
CID 3945122
5-[(4-benzoylphenyl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2863650
3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate
CID 2125591
5-[(4-bromo-2-methylphenyl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 4615917
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
5-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 138392083
6-hydroxy-5-[(2-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 2754545
4-chloro-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
CID 4764242
5-[(3,4-dimethylphenyl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135997650
2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
CID 4764240
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate?
The IUPAC name of sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate (CID 139200933) is sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate.
What is the SMILES notation for sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate?
The canonical SMILES for sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate is O.O.O.O=c1[nH]c(O)c(/N=N/c2ccccc2S(=O)(=O)[O-])c(=O)[nH]1.[Na+].
What is the InChIKey of sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate?
The InChIKey is COORAXJJJCNWNN-XURWPRCOSA-M. The full InChI is InChI=1S/C10H8N4O6S.Na.3H2O/c15-8-7(9(16)12-10(17)11-8)14-13-5-3-1-2-4-6(5)21(18,19)20;;;;/h1-4H,(H,18,19,20)(H3,11,12,15,16,17);;3*1H2/q;+1;;;/p-1/b14-13+;;;;.
What are the key properties of sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate?
sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate has a molecular weight of 388.29 g/mol, XLogP of -5.38, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonate;trihydrate is sourced from PubChem (CID 139200933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).