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

C33H27N7O7 — CID 5278283

IUPAC[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESCN(N)c1nnnc2c1c(C#N)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H27N7O7/c1-39(35)28-25-23(17-34)18-40(29(25)37-38-36-28)30-27(47-33(43)22-15-9-4-10-16-22)26(46-32(42)21-13-7-3-8-14-21)24(45-30)19-44-31(41)20-11-5-2-6-12-20/h2-16,18,24,26-27,30H,19,35H2,1H3/t24-,26-,27-,30-/m1/s1
InChIKeyQGLXSTYZTHIRDQ-BQOYKFDPSA-N
MW633.62 g/mol
LogP3.21
Rot. Bonds9

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

[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 5278283) has the molecular formula C33H27N7O7 and a molecular weight of 633.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID5278283
Molecular FormulaC33H27N7O7
Molecular Weight633.62 g/mol
Exact Mass633.20
IUPAC Name[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESCN(N)c1nnnc2c1c(C#N)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H27N7O7/c1-39(35)28-25-23(17-34)18-40(29(25)37-38-36-28)30-27(47-33(43)22-15-9-4-10-16-22)26(46-32(42)21-13-7-3-8-14-21)24(45-30)19-44-31(41)20-11-5-2-6-12-20/h2-16,18,24,26-27,30H,19,35H2,1H3/t24-,26-,27-,30-/m1/s1
InChIKeyQGLXSTYZTHIRDQ-BQOYKFDPSA-N
XLogP3.21
TPSA184.78 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 5278283) is [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[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(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is CN(N)c1nnnc2c1c(C#N)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is QGLXSTYZTHIRDQ-BQOYKFDPSA-N. The full InChI is InChI=1S/C33H27N7O7/c1-39(35)28-25-23(17-34)18-40(29(25)37-38-36-28)30-27(47-33(43)22-15-9-4-10-16-22)26(46-32(42)21-13-7-3-8-14-21)24(45-30)19-44-31(41)20-11-5-2-6-12-20/h2-16,18,24,26-27,30H,19,35H2,1H3/t24-,26-,27-,30-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 633.62 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 5278283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).