[(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid

C16H24N6O7S — CID 153295274

About [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid

[(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid (PubChem CID 153295274) has the molecular formula C16H24N6O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid
• PubChem CID: 153295274
• Molecular Formula: C16H24N6O7S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.14
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid
• SMILES: COC(C)c1nn([C@@H]2O[C@H](CNS(=O)(=O)O)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12
• InChI: InChI=1S/C16H24N6O7S/c1-7(26-4)10-9-13(17)18-6-19-14(9)22(21-10)15-12-11(28-16(2,3)29-12)8(27-15)5-20-30(23,24)25/h6-8,11-12,15,20H,5H2,1-4H3,(H2,17,18,19)(H,23,24,25)/t7?,8-,11-,12-,15-/m1/s1
• InChIKey: GHZTXYDPHUQQTH-WGPHNUAWSA-N
• XLogP: -0.07
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid?

The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid (CID 153295274) is [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid is COC(C)c1nn([C@@H]2O[C@H](CNS(=O)(=O)O)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid?

The InChIKey is GHZTXYDPHUQQTH-WGPHNUAWSA-N. The full InChI is InChI=1S/C16H24N6O7S/c1-7(26-4)10-9-13(17)18-6-19-14(9)22(21-10)15-12-11(28-16(2,3)29-12)8(27-15)5-20-30(23,24)25/h6-8,11-12,15,20H,5H2,1-4H3,(H2,17,18,19)(H,23,24,25)/t7?,8-,11-,12-,15-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid?

[(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid has a molecular weight of 444.47 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamic acid is sourced from PubChem (CID 153295274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).