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

C34H28N6O7 — CID 11227452

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

[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 11227452) has the molecular formula C34H28N6O7 and a molecular weight of 632.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-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]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
• PubChem CID: 11227452
• Molecular Formula: C34H28N6O7
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.20
• IUPAC Name: [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
• SMILES: CN(N)c1ncnc2c1c(C#N)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C34H28N6O7/c1-39(36)29-26-24(17-35)18-40(30(26)38-20-37-29)31-28(47-34(43)23-15-9-4-10-16-23)27(46-33(42)22-13-7-3-8-14-22)25(45-31)19-44-32(41)21-11-5-2-6-12-21/h2-16,18,20,25,27-28,31H,19,36H2,1H3/t25-,27-,28-,31-/m1/s1
• InChIKey: HUVNVGZXBLWELK-QWOIFIOOSA-N
• XLogP: 3.82
• TPSA: 171.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-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]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 11227452) is [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-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]pyrimidin-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]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is CN(N)c1ncnc2c1c(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]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

The InChIKey is HUVNVGZXBLWELK-QWOIFIOOSA-N. The full InChI is InChI=1S/C34H28N6O7/c1-39(36)29-26-24(17-35)18-40(30(26)38-20-37-29)31-28(47-34(43)23-15-9-4-10-16-23)27(46-33(42)22-13-7-3-8-14-22)25(45-31)19-44-32(41)21-11-5-2-6-12-21/h2-16,18,20,25,27-28,31H,19,36H2,1H3/t25-,27-,28-,31-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 632.63 g/mol, XLogP of 3.82, 9 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-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11227452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).