[(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate

C35H29BrN4O7 — CID 162693770

About [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate (PubChem CID 162693770) has the molecular formula C35H29BrN4O7 and a molecular weight of 697.54 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 162693770
• Molecular Formula: C35H29BrN4O7
• Molecular Weight: 697.54 g/mol
• Exact Mass: 696.12
• IUPAC Name: [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate
• SMILES: C=CCNc1ncnc2c1c(Br)cn2C1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H29BrN4O7/c1-2-18-37-30-27-25(36)19-40(31(27)39-21-38-30)32-29(47-35(43)24-16-10-5-11-17-24)28(46-34(42)23-14-8-4-9-15-23)26(45-32)20-44-33(41)22-12-6-3-7-13-22/h2-17,19,21,26,28-29,32H,1,18,20H2,(H,37,38,39)/t26-,28-,29-,32?/m1/s1
• InChIKey: SNZGCZFUDBVEMO-IBTCCFRKSA-N
• XLogP: 6.00
• TPSA: 130.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate (CID 162693770) is [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate is C=CCNc1ncnc2c1c(Br)cn2C1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is SNZGCZFUDBVEMO-IBTCCFRKSA-N. The full InChI is InChI=1S/C35H29BrN4O7/c1-2-18-37-30-27-25(36)19-40(31(27)39-21-38-30)32-29(47-35(43)24-16-10-5-11-17-24)28(46-34(42)23-14-8-4-9-15-23)26(45-32)20-44-33(41)22-12-6-3-7-13-22/h2-17,19,21,26,28-29,32H,1,18,20H2,(H,37,38,39)/t26-,28-,29-,32?/m1/s1.

What are the key properties of [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate?

[(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 697.54 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-dibenzoyloxy-5-[5-bromo-4-(prop-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 162693770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).