bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine

C7H10N6O8 — CID 139067331

IUPACbis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine
SMILESNc1nc(N)[nH+]c(N)[nH+]1.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C3H6N6.2C2H2O4/c4-1-7-2(5)9-3(6)8-1;2*3-1(4)2(5)6/h(H6,4,5,6,7,8,9);2*(H,3,4)(H,5,6)
InChIKeyIACSLCQJMVXDFL-UHFFFAOYSA-N
MW306.19 g/mol
LogP-6.90
Rot. Bonds

About bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine

bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine (PubChem CID 139067331) has the molecular formula C7H10N6O8 and a molecular weight of 306.19 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine
PubChem CID139067331
Molecular FormulaC7H10N6O8
Molecular Weight306.19 g/mol
Exact Mass306.06
IUPAC Namebis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine
SMILESNc1nc(N)[nH+]c(N)[nH+]1.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C3H6N6.2C2H2O4/c4-1-7-2(5)9-3(6)8-1;2*3-1(4)2(5)6/h(H6,4,5,6,7,8,9);2*(H,3,4)(H,5,6)
InChIKeyIACSLCQJMVXDFL-UHFFFAOYSA-N
XLogP-6.90
TPSA274.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 5-6.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine (CID 139067331) is bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine is Nc1nc(N)[nH+]c(N)[nH+]1.O=C([O-])C(=O)O.O=C([O-])C(=O)O.
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine?
The InChIKey is IACSLCQJMVXDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.2C2H2O4/c4-1-7-2(5)9-3(6)8-1;2*3-1(4)2(5)6/h(H6,4,5,6,7,8,9);2*(H,3,4)(H,5,6).
What are the key properties of bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine?
bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine has a molecular weight of 306.19 g/mol, XLogP of -6.90, 0 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2-oxoacetate);1,3,5-triazine-1,3-diium-2,4,6-triamine is sourced from PubChem (CID 139067331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).