3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H16ClN7O8 — CID 25191031

IUPAC3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNC(N)=NC(=O)c1nc(Cl)c(N)nc1N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8ClN7O.C6H8O7/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10/h(H4,8,9,13)(H4,10,11,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJGQGOJUHHLCSSJ-UHFFFAOYSA-N
MW421.75 g/mol
LogP-2.54
Rot. Bonds6

About 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 25191031) has the molecular formula C12H16ClN7O8 and a molecular weight of 421.75 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID25191031
Molecular FormulaC12H16ClN7O8
Molecular Weight421.75 g/mol
Exact Mass421.07
IUPAC Name3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNC(N)=NC(=O)c1nc(Cl)c(N)nc1N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8ClN7O.C6H8O7/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10/h(H4,8,9,13)(H4,10,11,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJGQGOJUHHLCSSJ-UHFFFAOYSA-N
XLogP-2.54
TPSA291.42 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 5-2.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride
CID 57396266
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine
CID 71369036
3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343
3,5-diamino-N-(diaminomethylidene)-6-fluoropyrazine-2-carboxamide;hydrochloride
CID 70616529
N-[[(2-acetamidoacetyl)amino]-aminomethylidene]-3,5-diamino-6-chloropyrazine-2-carboxamide
CID 58089184
5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 11472419
3-amino-6-chloro-N-(diaminomethylidene)-5-(2H-tetrazol-5-ylmethylamino)pyrazine-2-carboxamide
CID 57401403
tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate
CID 173286392
chloro-λ2-plumbane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173449245
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 25191031) is 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is NC(N)=NC(=O)c1nc(Cl)c(N)nc1N.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JGQGOJUHHLCSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN7O.C6H8O7/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10/h(H4,8,9,13)(H4,10,11,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 421.75 g/mol, XLogP of -2.54, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 25191031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).