ammonium 2,6-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-olate

Compound number:
MolPort-001-559-865
CAS number: 3051-09-0
IUPAC:
ammonium 2,6-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-olate
IUPAC traditional:
murexide
SMILES:
[NH4+].[O-]c1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)NC(=O)NC1=O |(6.26,-.45,;-4.29,4.28,;-3.1,3.3,;-1.66,3.85,;-.47,2.87,;.97,3.41,;-.72,1.35,;-2.16,.81,;-2.42,-.71,;-3.35,1.78,;-4.8,1.24,;-5.05,-.28,;-4.28,-1.61,;-2.74,-1.61,;-5.05,-2.94,;-6.59,-2.94,;-7.36,-4.27,;-7.36,-1.61,;-6.59,-.28,;-7.36,1.06,)|
InChI key:
LJYRLGOJYKPILZ-UHFFFAOYSA-N
Molecular formula:
C8H8N6O6
Molecular weight: 284.188
Solubility: not available
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Compound Identifiers
Compound number: MolPort-001-559-865
CAS number: 3051-09-0

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000001680866
5-[(6-hydroxy-2,4-dioxo-1,3-dihydropyrimidin-5-yl)azamethylene]-1,3-dihydropyr imidine-2,4,6-trione, azamethane
ammonium 2,6-dioxo-5-[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)amino]-1,2,3,6-tetrahydro-4-pyrimidinolate
ammonium 2,6-dioxo-5-{[2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]amino}-1,2,3,6-tetrahydro-4-pyrimidinolate

InChI
InChI: 1S/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h(H2,10,11,14,15,18)(H3,12,13,16,17,19);1H3
InChI key: LJYRLGOJYKPILZ-UHFFFAOYSA-N

Calculated Properties
Molecular formula: C8H8N6O6
Molecular weight: 284.188

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Compound Solubility
2019 MolPort, v3.28, release date 17-11-2019 13:00 (+0200). All rights reserved.
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