2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine

C9H16N6O6 — CID 131729933

IUPAC2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine
SMILESCOC(C=O)OC.Nc1nc(N)nc(N)n1.O=CC(=O)O
InChIInChI=1S/C4H8O3.C3H6N6.C2H2O3/c1-6-4(3-5)7-2;4-1-7-2(5)9-3(6)8-1;3-1-2(4)5/h3-4H,1-2H3;(H6,4,5,6,7,8,9);1H,(H,4,5)
InChIKeyOXBWNCSPUCHQNY-UHFFFAOYSA-N
MW304.26 g/mol
LogP-2.31
Rot. Bonds4

About 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine

2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine (PubChem CID 131729933) has the molecular formula C9H16N6O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine
PubChem CID131729933
Molecular FormulaC9H16N6O6
Molecular Weight304.26 g/mol
Exact Mass304.11
IUPAC Name2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine
SMILESCOC(C=O)OC.Nc1nc(N)nc(N)n1.O=CC(=O)O
InChIInChI=1S/C4H8O3.C3H6N6.C2H2O3/c1-6-4(3-5)7-2;4-1-7-2(5)9-3(6)8-1;3-1-2(4)5/h3-4H,1-2H3;(H6,4,5,6,7,8,9);1H,(H,4,5)
InChIKeyOXBWNCSPUCHQNY-UHFFFAOYSA-N
XLogP-2.31
TPSA206.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.26
LogP ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine (CID 131729933) is 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine is COC(C=O)OC.Nc1nc(N)nc(N)n1.O=CC(=O)O.
What is the InChIKey of 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine?
The InChIKey is OXBWNCSPUCHQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3.C3H6N6.C2H2O3/c1-6-4(3-5)7-2;4-1-7-2(5)9-3(6)8-1;3-1-2(4)5/h3-4H,1-2H3;(H6,4,5,6,7,8,9);1H,(H,4,5).
What are the key properties of 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine?
2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine has a molecular weight of 304.26 g/mol, XLogP of -2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyacetaldehyde;oxaldehydic acid;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 131729933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).