5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione

C17H22N4O11 — CID 154774376

IUPAC5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(C2C(=O)NC(=O)NC2=O)C2COCC(CO)C(O)C(O)C2O)C(=O)N1
InChIInChI=1S/C17H22N4O11/c22-1-4-2-32-3-5(10(24)11(25)9(4)23)6(7-12(26)18-16(30)19-13(7)27)8-14(28)20-17(31)21-15(8)29/h4-11,22-25H,1-3H2,(H2,18,19,26,27,30)(H2,20,21,28,29,31)
InChIKeyBLXXXMJJMATGBI-UHFFFAOYSA-N
MW458.38 g/mol
LogP-5.10
Rot. Bonds4

About 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione

5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 154774376) has the molecular formula C17H22N4O11 and a molecular weight of 458.38 g/mol. Its IUPAC name is 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID154774376
Molecular FormulaC17H22N4O11
Molecular Weight458.38 g/mol
Exact Mass458.13
IUPAC Name5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(C2C(=O)NC(=O)NC2=O)C2COCC(CO)C(O)C(O)C2O)C(=O)N1
InChIInChI=1S/C17H22N4O11/c22-1-4-2-32-3-5(10(24)11(25)9(4)23)6(7-12(26)18-16(30)19-13(7)27)8-14(28)20-17(31)21-15(8)29/h4-11,22-25H,1-3H2,(H2,18,19,26,27,30)(H2,20,21,28,29,31)
InChIKeyBLXXXMJJMATGBI-UHFFFAOYSA-N
XLogP-5.10
TPSA240.69 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.38
LogP ≤ 5-5.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 154774376) is 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(C2C(=O)NC(=O)NC2=O)C2COCC(CO)C(O)C(O)C2O)C(=O)N1.
What is the InChIKey of 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is BLXXXMJJMATGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O11/c22-1-4-2-32-3-5(10(24)11(25)9(4)23)6(7-12(26)18-16(30)19-13(7)27)8-14(28)20-17(31)21-15(8)29/h4-11,22-25H,1-3H2,(H2,18,19,26,27,30)(H2,20,21,28,29,31).
What are the key properties of 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 458.38 g/mol, XLogP of -5.10, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,5,6-trihydroxy-7-(hydroxymethyl)oxocan-3-yl]-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 154774376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).