[(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

C19H20BrN5O6S — CID 72707774

About [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

[(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (PubChem CID 72707774) has the molecular formula C19H20BrN5O6S and a molecular weight of 526.37 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
• PubChem CID: 72707774
• Molecular Formula: C19H20BrN5O6S
• Molecular Weight: 526.37 g/mol
• Exact Mass: 525.03
• IUPAC Name: [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OC[C@@]12CO[C@@H]([C@H](n3nc(Br)c4c(N)ncnc43)O1)[C@@H]2OCc1ccccc1
• InChI: InChI=1S/C19H20BrN5O6S/c1-32(26,27)30-9-19-8-29-13(14(19)28-7-11-5-3-2-4-6-11)18(31-19)25-17-12(15(20)24-25)16(21)22-10-23-17/h2-6,10,13-14,18H,7-9H2,1H3,(H2,21,22,23)/t13-,14+,18-,19-/m1/s1
• InChIKey: XAFBNVZZKLEPFO-GTYSZEQSSA-N
• XLogP: 1.40
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.37
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?

The IUPAC name of [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (CID 72707774) is [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.

What is the SMILES notation for [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?

The canonical SMILES for [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@]12CO[C@@H]([C@H](n3nc(Br)c4c(N)ncnc43)O1)[C@@H]2OCc1ccccc1.

What is the InChIKey of [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?

The InChIKey is XAFBNVZZKLEPFO-GTYSZEQSSA-N. The full InChI is InChI=1S/C19H20BrN5O6S/c1-32(26,27)30-9-19-8-29-13(14(19)28-7-11-5-3-2-4-6-11)18(31-19)25-17-12(15(20)24-25)16(21)22-10-23-17/h2-6,10,13-14,18H,7-9H2,1H3,(H2,21,22,23)/t13-,14+,18-,19-/m1/s1.

What are the key properties of [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?

[(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate has a molecular weight of 526.37 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is sourced from PubChem (CID 72707774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).