2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione

C14H15N3O5 — CID 137333556

IUPAC2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)nc1-c1ccccc1
InChIInChI=1S/C14H15N3O5/c18-7-10-9(19)6-11(22-10)17-14(21)15-13(20)12(16-17)8-4-2-1-3-5-8/h1-5,9-11,18-19H,6-7H2,(H,15,20,21)/t9-,10+,11+/m0/s1
InChIKeyRRFYJGLYXIPKLE-HBNTYKKESA-N
MW305.29 g/mol
LogP-0.76
Rot. Bonds3

About 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione

2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione (PubChem CID 137333556) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione
PubChem CID137333556
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)nc1-c1ccccc1
InChIInChI=1S/C14H15N3O5/c18-7-10-9(19)6-11(22-10)17-14(21)15-13(20)12(16-17)8-4-2-1-3-5-8/h1-5,9-11,18-19H,6-7H2,(H,15,20,21)/t9-,10+,11+/m0/s1
InChIKeyRRFYJGLYXIPKLE-HBNTYKKESA-N
XLogP-0.76
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione (CID 137333556) is 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)nc1-c1ccccc1.
What is the InChIKey of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione?
The InChIKey is RRFYJGLYXIPKLE-HBNTYKKESA-N. The full InChI is InChI=1S/C14H15N3O5/c18-7-10-9(19)6-11(22-10)17-14(21)15-13(20)12(16-17)8-4-2-1-3-5-8/h1-5,9-11,18-19H,6-7H2,(H,15,20,21)/t9-,10+,11+/m0/s1.
What are the key properties of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione?
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione has a molecular weight of 305.29 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 137333556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).