[(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C31H25N5O8 — CID 70579938

IUPAC[(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1nc(=O)n2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H25N5O8/c32-29-33-30-35(16-17-36(30)31(40)34-29)25-24(44-28(39)21-14-8-3-9-15-21)23(43-27(38)20-12-6-2-7-13-20)22(42-25)18-41-26(37)19-10-4-1-5-11-19/h1-17,22-25H,18H2,(H2,32,34,40)/t22-,23-,24-,25-/m1/s1
InChIKeyBWDTVZCOYGGRAE-ZGFBMJKBSA-N
MW595.57 g/mol
LogP2.68
Rot. Bonds8

About [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 70579938) has the molecular formula C31H25N5O8 and a molecular weight of 595.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID70579938
Molecular FormulaC31H25N5O8
Molecular Weight595.57 g/mol
Exact Mass595.17
IUPAC Name[(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1nc(=O)n2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H25N5O8/c32-29-33-30-35(16-17-36(30)31(40)34-29)25-24(44-28(39)21-14-8-3-9-15-21)23(43-27(38)20-12-6-2-7-13-20)22(42-25)18-41-26(37)19-10-4-1-5-11-19/h1-17,22-25H,18H2,(H2,32,34,40)/t22-,23-,24-,25-/m1/s1
InChIKeyBWDTVZCOYGGRAE-ZGFBMJKBSA-N
XLogP2.68
TPSA166.34 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

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[5-(4-Amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
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CID 90663495
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 70579938) is [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is Nc1nc(=O)n2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2n1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is BWDTVZCOYGGRAE-ZGFBMJKBSA-N. The full InChI is InChI=1S/C31H25N5O8/c32-29-33-30-35(16-17-36(30)31(40)34-29)25-24(44-28(39)21-14-8-3-9-15-21)23(43-27(38)20-12-6-2-7-13-20)22(42-25)18-41-26(37)19-10-4-1-5-11-19/h1-17,22-25H,18H2,(H2,32,34,40)/t22-,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 595.57 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70579938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).