2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione

C8H13N3O6 — CID 71199492

IUPAC2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(CO[C@H](CO)[C@H](O)CO)c(=O)[nH]1
InChIInChI=1S/C8H13N3O6/c12-2-5(14)6(3-13)17-4-11-8(16)10-7(15)1-9-11/h1,5-6,12-14H,2-4H2,(H,10,15,16)/t5-,6-/m1/s1
InChIKeyPAKOWGWIRXWDNT-PHDIDXHHSA-N
MW247.21 g/mol
LogP-3.38
Rot. Bonds6

About 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione

2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione (PubChem CID 71199492) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione
PubChem CID71199492
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(CO[C@H](CO)[C@H](O)CO)c(=O)[nH]1
InChIInChI=1S/C8H13N3O6/c12-2-5(14)6(3-13)17-4-11-8(16)10-7(15)1-9-11/h1,5-6,12-14H,2-4H2,(H,10,15,16)/t5-,6-/m1/s1
InChIKeyPAKOWGWIRXWDNT-PHDIDXHHSA-N
XLogP-3.38
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-3.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione (CID 71199492) is 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione is O=c1cnn(CO[C@H](CO)[C@H](O)CO)c(=O)[nH]1.
What is the InChIKey of 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione?
The InChIKey is PAKOWGWIRXWDNT-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H13N3O6/c12-2-5(14)6(3-13)17-4-11-8(16)10-7(15)1-9-11/h1,5-6,12-14H,2-4H2,(H,10,15,16)/t5-,6-/m1/s1.
What are the key properties of 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione?
2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione has a molecular weight of 247.21 g/mol, XLogP of -3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 71199492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).