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

C12H13N3O7 — CID 121006824

IUPAC2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1-c1ccoc1
InChIInChI=1S/C12H13N3O7/c16-3-6-8(17)9(18)11(22-6)15-12(20)13-10(19)7(14-15)5-1-2-21-4-5/h1-2,4,6,8-9,11,16-18H,3H2,(H,13,19,20)/t6-,8-,9-,11-/m1/s1
InChIKeyHOKXUNHVSRURDN-PNHWDRBUSA-N
MW311.25 g/mol
LogP-2.20
Rot. Bonds3

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

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione (PubChem CID 121006824) has the molecular formula C12H13N3O7 and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione
PubChem CID121006824
Molecular FormulaC12H13N3O7
Molecular Weight311.25 g/mol
Exact Mass311.08
IUPAC Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1-c1ccoc1
InChIInChI=1S/C12H13N3O7/c16-3-6-8(17)9(18)11(22-6)15-12(20)13-10(19)7(14-15)5-1-2-21-4-5/h1-2,4,6,8-9,11,16-18H,3H2,(H,13,19,20)/t6-,8-,9-,11-/m1/s1
InChIKeyHOKXUNHVSRURDN-PNHWDRBUSA-N
XLogP-2.20
TPSA150.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-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
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
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
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-fluorophenyl)pyrimidine-2,4-dione
CID 11256203
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 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) is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1-c1ccoc1.
What is the InChIKey of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione?
The InChIKey is HOKXUNHVSRURDN-PNHWDRBUSA-N. The full InChI is InChI=1S/C12H13N3O7/c16-3-6-8(17)9(18)11(22-6)15-12(20)13-10(19)7(14-15)5-1-2-21-4-5/h1-2,4,6,8-9,11,16-18H,3H2,(H,13,19,20)/t6-,8-,9-,11-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione?
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione has a molecular weight of 311.25 g/mol, XLogP of -2.20, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 121006824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).