[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate

C32H29N7O7 — CID 91263971

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 91263971) has the molecular formula C32H29N7O7 and a molecular weight of 623.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 91263971
• Molecular Formula: C32H29N7O7
• Molecular Weight: 623.63 g/mol
• Exact Mass: 623.21
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: NC1=NC(N)=c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2=C(N)N1
• InChI: InChI=1S/C32H29N7O7/c33-26-22-23(27(34)38-32(35)37-26)39(17-36-22)28-25(46-31(42)20-14-8-3-9-15-20)24(45-30(41)19-12-6-2-7-13-19)21(44-28)16-43-29(40)18-10-4-1-5-11-18/h1-15,17,21,24-25,28H,16,33-34H2,(H3,35,37,38)/t21-,24-,25-,28-/m1/s1
• InChIKey: BTBJSCHSAXSQAQ-VGSCBBJJSA-N
• XLogP: 0.06
• TPSA: 208.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.63
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate (CID 91263971) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate is NC1=NC(N)=c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2=C(N)N1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is BTBJSCHSAXSQAQ-VGSCBBJJSA-N. The full InChI is InChI=1S/C32H29N7O7/c33-26-22-23(27(34)38-32(35)37-26)39(17-36-22)28-25(46-31(42)20-14-8-3-9-15-20)24(45-30(41)19-12-6-2-7-13-19)21(44-28)16-43-29(40)18-10-4-1-5-11-18/h1-15,17,21,24-25,28H,16,33-34H2,(H3,35,37,38)/t21-,24-,25-,28-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 623.63 g/mol, XLogP of 0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6,8-triamino-7H-imidazo[4,5-e][1,3]diazepin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 91263971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).