1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

C12H18N4O8 — CID 153490177

IUPAC1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC2CO2)c(=O)n(CC(CO)ON(O)O)c1=O
InChIInChI=1S/C12H18N4O8/c1-2-3-13-10(18)14(4-8(6-17)24-16(21)22)12(20)15(11(13)19)5-9-7-23-9/h2,8-9,17,21-22H,1,3-7H2
InChIKeyGFEDZSRTULRSJQ-UHFFFAOYSA-N
MW346.30 g/mol
LogP-2.87
Rot. Bonds9

About 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 153490177) has the molecular formula C12H18N4O8 and a molecular weight of 346.30 g/mol. Its IUPAC name is 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID153490177
Molecular FormulaC12H18N4O8
Molecular Weight346.30 g/mol
Exact Mass346.11
IUPAC Name1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC2CO2)c(=O)n(CC(CO)ON(O)O)c1=O
InChIInChI=1S/C12H18N4O8/c1-2-3-13-10(18)14(4-8(6-17)24-16(21)22)12(20)15(11(13)19)5-9-7-23-9/h2,8-9,17,21-22H,1,3-7H2
InChIKeyGFEDZSRTULRSJQ-UHFFFAOYSA-N
XLogP-2.87
TPSA151.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 5-2.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (CID 153490177) is 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC2CO2)c(=O)n(CC(CO)ON(O)O)c1=O.
What is the InChIKey of 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is GFEDZSRTULRSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O8/c1-2-3-13-10(18)14(4-8(6-17)24-16(21)22)12(20)15(11(13)19)5-9-7-23-9/h2,8-9,17,21-22H,1,3-7H2.
What are the key properties of 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 346.30 g/mol, XLogP of -2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dihydroxyamino)oxy-3-hydroxypropyl]-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 153490177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).