1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate

C15H23N3O11 — CID 58013508

IUPAC1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate
SMILESCCC(O)Cn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC)c1=O
InChIInChI=1S/C15H23N3O11/c1-3-7(19)4-17-13(25)16-14(26)18(15(17)27)5-8(20)6-29-12(24)10(22)9(21)11(23)28-2/h7-10,19-22H,3-6H2,1-2H3,(H,16,25,26)
InChIKeyIINOEYHNKUZALL-UHFFFAOYSA-N
MW421.36 g/mol
LogP-4.73
Rot. Bonds10

About 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate

1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate (PubChem CID 58013508) has the molecular formula C15H23N3O11 and a molecular weight of 421.36 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate
PubChem CID58013508
Molecular FormulaC15H23N3O11
Molecular Weight421.36 g/mol
Exact Mass421.13
IUPAC Name1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate
SMILESCCC(O)Cn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC)c1=O
InChIInChI=1S/C15H23N3O11/c1-3-7(19)4-17-13(25)16-14(26)18(15(17)27)5-8(20)6-29-12(24)10(22)9(21)11(23)28-2/h7-10,19-22H,3-6H2,1-2H3,(H,16,25,26)
InChIKeyIINOEYHNKUZALL-UHFFFAOYSA-N
XLogP-4.73
TPSA210.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 5-4.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate (CID 58013508) is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate is CCC(O)Cn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC)c1=O.
What is the InChIKey of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The InChIKey is IINOEYHNKUZALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O11/c1-3-7(19)4-17-13(25)16-14(26)18(15(17)27)5-8(20)6-29-12(24)10(22)9(21)11(23)28-2/h7-10,19-22H,3-6H2,1-2H3,(H,16,25,26).
What are the key properties of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate?
1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate has a molecular weight of 421.36 g/mol, XLogP of -4.73, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 58013508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).