6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione

C12H19N3O6 — CID 137333547

IUPAC6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESCC(C)(C)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O6/c1-12(2,3)8-9(19)13-11(20)15(14-8)10-7(18)6(17)5(4-16)21-10/h5-7,10,16-18H,4H2,1-3H3,(H,13,19,20)/t5-,6-,7-,10-/m1/s1
InChIKeyMELCRZYGFZIUGZ-DAGMQNCNSA-N
MW301.30 g/mol
LogP-2.16
Rot. Bonds2

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

6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione (PubChem CID 137333547) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
PubChem CID137333547
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESCC(C)(C)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O6/c1-12(2,3)8-9(19)13-11(20)15(14-8)10-7(18)6(17)5(4-16)21-10/h5-7,10,16-18H,4H2,1-3H3,(H,13,19,20)/t5-,6-,7-,10-/m1/s1
InChIKeyMELCRZYGFZIUGZ-DAGMQNCNSA-N
XLogP-2.16
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione
CID 10589353
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione
CID 121006824
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 15037955
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione (CID 137333547) is 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione is CC(C)(C)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is MELCRZYGFZIUGZ-DAGMQNCNSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-12(2,3)8-9(19)13-11(20)15(14-8)10-7(18)6(17)5(4-16)21-10/h5-7,10,16-18H,4H2,1-3H3,(H,13,19,20)/t5-,6-,7-,10-/m1/s1.
What are the key properties of 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 301.30 g/mol, XLogP of -2.16, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 137333547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).