3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one

C17H20N4O6 — CID 100997571

IUPAC3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
SMILESNc1nc(=O)c(/C=C/c2ccccc2)nn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H20N4O6/c18-17-19-15(26)10(7-6-9-4-2-1-3-5-9)20-21(17)16-14(25)13(24)12(23)11(8-22)27-16/h1-7,11-14,16,22-25H,8H2,(H2,18,19,26)/b7-6+/t11-,12-,13+,14-,16-/m1/s1
InChIKeyKIAJAFYAURDYIO-KBZUNMJSSA-N
MW376.37 g/mol
LogP-1.64
Rot. Bonds4

About 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one

3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one (PubChem CID 100997571) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
PubChem CID100997571
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
SMILESNc1nc(=O)c(/C=C/c2ccccc2)nn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H20N4O6/c18-17-19-15(26)10(7-6-9-4-2-1-3-5-9)20-21(17)16-14(25)13(24)12(23)11(8-22)27-16/h1-7,11-14,16,22-25H,8H2,(H2,18,19,26)/b7-6+/t11-,12-,13+,14-,16-/m1/s1
InChIKeyKIAJAFYAURDYIO-KBZUNMJSSA-N
XLogP-1.64
TPSA163.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[4-amino-3-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164619965
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
CID 11235202
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-(4-fluorophenyl)ethenyl]-1,2,4-triazole-3-carboxamide
CID 127049315
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;benzoic acid
CID 175594852
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one
CID 135682605
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one?
The IUPAC name of 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one (CID 100997571) is 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one is Nc1nc(=O)c(/C=C/c2ccccc2)nn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one?
The InChIKey is KIAJAFYAURDYIO-KBZUNMJSSA-N. The full InChI is InChI=1S/C17H20N4O6/c18-17-19-15(26)10(7-6-9-4-2-1-3-5-9)20-21(17)16-14(25)13(24)12(23)11(8-22)27-16/h1-7,11-14,16,22-25H,8H2,(H2,18,19,26)/b7-6+/t11-,12-,13+,14-,16-/m1/s1.
What are the key properties of 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one?
3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one has a molecular weight of 376.37 g/mol, XLogP of -1.64, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one is sourced from PubChem (CID 100997571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).