[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C31H25BrN6O7 — CID 23629177

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 23629177) has the molecular formula C31H25BrN6O7 and a molecular weight of 673.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 23629177
• Molecular Formula: C31H25BrN6O7
• Molecular Weight: 673.48 g/mol
• Exact Mass: 672.10
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: Nc1nc(N)c2c(Br)nn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2n1
• InChI: InChI=1S/C31H25BrN6O7/c32-24-21-25(33)35-31(34)36-26(21)38(37-24)27-23(45-30(41)19-14-8-3-9-15-19)22(44-29(40)18-12-6-2-7-13-18)20(43-27)16-42-28(39)17-10-4-1-5-11-17/h1-15,20,22-23,27H,16H2,(H4,33,34,35,36)/t20-,22-,23-,27-/m1/s1
• InChIKey: NLMXETBCFZKTIP-TXJANDSUSA-N
• XLogP: 3.96
• TPSA: 183.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 23629177) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate is Nc1nc(N)c2c(Br)nn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2n1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is NLMXETBCFZKTIP-TXJANDSUSA-N. The full InChI is InChI=1S/C31H25BrN6O7/c32-24-21-25(33)35-31(34)36-26(21)38(37-24)27-23(45-30(41)19-14-8-3-9-15-19)22(44-29(40)18-12-6-2-7-13-18)20(43-27)16-42-28(39)17-10-4-1-5-11-17/h1-15,20,22-23,27H,16H2,(H4,33,34,35,36)/t20-,22-,23-,27-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 673.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4,6-diamino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 23629177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).