[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate

C16H18N2O7 — CID 101249202

IUPAC[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C1CC(O)N([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3)O2)C(=O)N1
InChIInChI=1S/C16H18N2O7/c19-10-6-14(18-13(21)7-12(20)17-16(18)23)25-11(10)8-24-15(22)9-4-2-1-3-5-9/h1-5,10-11,13-14,19,21H,6-8H2,(H,17,20,23)/t10-,11+,13?,14+/m0/s1
InChIKeyGBVXQGRFISDNMJ-JJBCXAGHSA-N
MW350.33 g/mol
LogP-0.42
Rot. Bonds4

About [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 101249202) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID101249202
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C1CC(O)N([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3)O2)C(=O)N1
InChIInChI=1S/C16H18N2O7/c19-10-6-14(18-13(21)7-12(20)17-16(18)23)25-11(10)8-24-15(22)9-4-2-1-3-5-9/h1-5,10-11,13-14,19,21H,6-8H2,(H,17,20,23)/t10-,11+,13?,14+/m0/s1
InChIKeyGBVXQGRFISDNMJ-JJBCXAGHSA-N
XLogP-0.42
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
CID 10873462
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 178185965
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
[5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
CID 23883796
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate (CID 101249202) is [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate is O=C1CC(O)N([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3)O2)C(=O)N1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is GBVXQGRFISDNMJ-JJBCXAGHSA-N. The full InChI is InChI=1S/C16H18N2O7/c19-10-6-14(18-13(21)7-12(20)17-16(18)23)25-11(10)8-24-15(22)9-4-2-1-3-5-9/h1-5,10-11,13-14,19,21H,6-8H2,(H,17,20,23)/t10-,11+,13?,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 350.33 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 101249202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).