[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate

C15H18N4O6 — CID 678090

IUPAC[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESNC1=CNN([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C15H18N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,17,20-21H,7,16H2,(H,18,23)/t9-,11+,12-,13-/m0/s1
InChIKeyYPCBYMNEKCLPPO-RYDUCSDGSA-N
MW350.33 g/mol
LogP-1.42
Rot. Bonds4

About [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate

[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate (PubChem CID 678090) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
PubChem CID678090
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESNC1=CNN([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C15H18N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,17,20-21H,7,16H2,(H,18,23)/t9-,11+,12-,13-/m0/s1
InChIKeyYPCBYMNEKCLPPO-RYDUCSDGSA-N
XLogP-1.42
TPSA146.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
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CID 10787600
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 73350443
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate (CID 678090) is [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate is NC1=CNN([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)C(=O)N1.
What is the InChIKey of [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is YPCBYMNEKCLPPO-RYDUCSDGSA-N. The full InChI is InChI=1S/C15H18N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,17,20-21H,7,16H2,(H,18,23)/t9-,11+,12-,13-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 350.33 g/mol, XLogP of -1.42, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 678090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).