[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C32H26N6O8 — CID 5278274

IUPAC[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(N)c12
InChIInChI=1S/C32H26N6O8/c33-26-23-21(27(34)39)16-38(28(23)36-37-35-26)29-25(46-32(42)20-14-8-3-9-15-20)24(45-31(41)19-12-6-2-7-13-19)22(44-29)17-43-30(40)18-10-4-1-5-11-18/h1-16,22,24-25,29H,17H2,(H2,34,39)(H2,33,35,36)/t22-,24-,25-,29-/m1/s1
InChIKeyLYFDAEJYNXJVOS-UQCYUJMQSA-N
MW622.59 g/mol
LogP2.71
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 5278274) has the molecular formula C32H26N6O8 and a molecular weight of 622.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID5278274
Molecular FormulaC32H26N6O8
Molecular Weight622.59 g/mol
Exact Mass622.18
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(N)c12
InChIInChI=1S/C32H26N6O8/c33-26-23-21(27(34)39)16-38(28(23)36-37-35-26)29-25(46-32(42)20-14-8-3-9-15-20)24(45-31(41)19-12-6-2-7-13-19)22(44-29)17-43-30(40)18-10-4-1-5-11-18/h1-16,22,24-25,29H,17H2,(H2,34,39)(H2,33,35,36)/t22-,24-,25-,29-/m1/s1
InChIKeyLYFDAEJYNXJVOS-UQCYUJMQSA-N
XLogP2.71
TPSA200.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 5278274) is [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is NC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(N)c12.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is LYFDAEJYNXJVOS-UQCYUJMQSA-N. The full InChI is InChI=1S/C32H26N6O8/c33-26-23-21(27(34)39)16-38(28(23)36-37-35-26)29-25(46-32(42)20-14-8-3-9-15-20)24(45-31(41)19-12-6-2-7-13-19)22(44-29)17-43-30(40)18-10-4-1-5-11-18/h1-16,22,24-25,29H,17H2,(H2,34,39)(H2,33,35,36)/t22-,24-,25-,29-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 622.59 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 5278274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).