2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione

C10H13N3O5 — CID 174013889

IUPAC2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn([C@@H]2OC(CO)C3CC3C2O)c(=O)[nH]1
InChIInChI=1S/C10H13N3O5/c14-3-6-4-1-5(4)8(16)9(18-6)13-10(17)12-7(15)2-11-13/h2,4-6,8-9,14,16H,1,3H2,(H,12,15,17)/t4?,5?,6?,8?,9-/m1/s1
InChIKeyBDGYCQRTNZYYOC-GXVCMMGISA-N
MW255.23 g/mol
LogP-2.18
Rot. Bonds2

About 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione

2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione (PubChem CID 174013889) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione
PubChem CID174013889
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn([C@@H]2OC(CO)C3CC3C2O)c(=O)[nH]1
InChIInChI=1S/C10H13N3O5/c14-3-6-4-1-5(4)8(16)9(18-6)13-10(17)12-7(15)2-11-13/h2,4-6,8-9,14,16H,1,3H2,(H,12,15,17)/t4?,5?,6?,8?,9-/m1/s1
InChIKeyBDGYCQRTNZYYOC-GXVCMMGISA-N
XLogP-2.18
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
CID 102504484
2-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazine-3,5-dione
CID 3093507
[[(2S,3S,4S,5S)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 98574157
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
1-[(2S,4R)-2-(hydroxymethyl)-5-methoxy-3-oxabicyclo[4.1.0]heptan-4-yl]pyrimidine-2,4-dione
CID 174002533
1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
CID 93473873
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione (CID 174013889) is 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione is O=c1cnn([C@@H]2OC(CO)C3CC3C2O)c(=O)[nH]1.
What is the InChIKey of 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is BDGYCQRTNZYYOC-GXVCMMGISA-N. The full InChI is InChI=1S/C10H13N3O5/c14-3-6-4-1-5(4)8(16)9(18-6)13-10(17)12-7(15)2-11-13/h2,4-6,8-9,14,16H,1,3H2,(H,12,15,17)/t4?,5?,6?,8?,9-/m1/s1.
What are the key properties of 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione?
2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 255.23 g/mol, XLogP of -2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 174013889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).