1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione

C8H13N3O6 — CID 10610478

IUPAC1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione
SMILESO=C1CN([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)NC(=O)N1
InChIInChI=1S/C8H13N3O6/c12-3-2-17-7(6(15)5(3)14)11-1-4(13)9-8(16)10-11/h3,5-7,12,14-15H,1-2H2,(H2,9,10,13,16)/t3-,5-,6-,7-/m1/s1
InChIKeyNLJXKPCZNJQPRS-SHUUEZRQSA-N
MW247.21 g/mol
LogP-3.52
Rot. Bonds1

About 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione

1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione (PubChem CID 10610478) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione
PubChem CID10610478
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione
SMILESO=C1CN([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)NC(=O)N1
InChIInChI=1S/C8H13N3O6/c12-3-2-17-7(6(15)5(3)14)11-1-4(13)9-8(16)10-11/h3,5-7,12,14-15H,1-2H2,(H2,9,10,13,16)/t3-,5-,6-,7-/m1/s1
InChIKeyNLJXKPCZNJQPRS-SHUUEZRQSA-N
XLogP-3.52
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-3.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione (CID 10610478) is 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione is O=C1CN([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)NC(=O)N1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione?
The InChIKey is NLJXKPCZNJQPRS-SHUUEZRQSA-N. The full InChI is InChI=1S/C8H13N3O6/c12-3-2-17-7(6(15)5(3)14)11-1-4(13)9-8(16)10-11/h3,5-7,12,14-15H,1-2H2,(H2,9,10,13,16)/t3-,5-,6-,7-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione?
1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione has a molecular weight of 247.21 g/mol, XLogP of -3.52, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 10610478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).