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

C33H28IN5O7 — CID 59274515

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

[(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 59274515) has the molecular formula C33H28IN5O7 and a molecular weight of 733.52 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
• PubChem CID: 59274515
• Molecular Formula: C33H28IN5O7
• Molecular Weight: 733.52 g/mol
• Exact Mass: 733.10
• IUPAC Name: [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
• SMILES: CN(N)c1ncnc2c1c(I)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C33H28IN5O7/c1-38(35)28-25-23(34)17-39(29(25)37-19-36-28)30-27(46-33(42)22-15-9-4-10-16-22)26(45-32(41)21-13-7-3-8-14-21)24(44-30)18-43-31(40)20-11-5-2-6-12-20/h2-17,19,24,26-27,30H,18,35H2,1H3/t24-,26?,27+,30-/m1/s1
• InChIKey: UEGMVAOGMQZTAN-DHEKLMLGSA-N
• XLogP: 4.55
• TPSA: 148.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 59274515) is [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is CN(N)c1ncnc2c1c(I)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

The InChIKey is UEGMVAOGMQZTAN-DHEKLMLGSA-N. The full InChI is InChI=1S/C33H28IN5O7/c1-38(35)28-25-23(34)17-39(29(25)37-19-36-28)30-27(46-33(42)22-15-9-4-10-16-22)26(45-32(41)21-13-7-3-8-14-21)24(44-30)18-43-31(40)20-11-5-2-6-12-20/h2-17,19,24,26-27,30H,18,35H2,1H3/t24-,26?,27+,30-/m1/s1.

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

[(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 733.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59274515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).