[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium

C9H14N3O6+ — CID 7057779

IUPAC[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
SMILESO=C1NC(=O)C(/C=[NH+]/C(CO)(CO)CO)C(=O)N1
InChIInChI=1S/C9H13N3O6/c13-2-9(3-14,4-15)10-1-5-6(16)11-8(18)12-7(5)17/h1,5,13-15H,2-4H2,(H2,11,12,16,17,18)/p+1/b10-1+
InChIKeyRAYSHHCWAOUGJK-BCTAIJSYSA-O
MW260.23 g/mol
LogP-5.16
Rot. Bonds5

About [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium

[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium (PubChem CID 7057779) has the molecular formula C9H14N3O6+ and a molecular weight of 260.23 g/mol. Its IUPAC name is [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium.

Molecular Properties

Compound Name[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
PubChem CID7057779
Molecular FormulaC9H14N3O6+
Molecular Weight260.23 g/mol
Exact Mass260.09
IUPAC Name[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
SMILESO=C1NC(=O)C(/C=[NH+]/C(CO)(CO)CO)C(=O)N1
InChIInChI=1S/C9H13N3O6/c13-2-9(3-14,4-15)10-1-5-6(16)11-8(18)12-7(5)17/h1,5,13-15H,2-4H2,(H2,11,12,16,17,18)/p+1/b10-1+
InChIKeyRAYSHHCWAOUGJK-BCTAIJSYSA-O
XLogP-5.16
TPSA149.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.23
LogP ≤ 5-5.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The IUPAC name of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium (CID 7057779) is [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium.
What is the SMILES notation for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The canonical SMILES for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium is O=C1NC(=O)C(/C=[NH+]/C(CO)(CO)CO)C(=O)N1.
What is the InChIKey of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The InChIKey is RAYSHHCWAOUGJK-BCTAIJSYSA-O. The full InChI is InChI=1S/C9H13N3O6/c13-2-9(3-14,4-15)10-1-5-6(16)11-8(18)12-7(5)17/h1,5,13-15H,2-4H2,(H2,11,12,16,17,18)/p+1/b10-1+.
What are the key properties of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium has a molecular weight of 260.23 g/mol, XLogP of -5.16, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium is sourced from PubChem (CID 7057779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).