[(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

C14H17N7O6S — CID 134500563

About [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

[(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (PubChem CID 134500563) has the molecular formula C14H17N7O6S and a molecular weight of 411.40 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
• PubChem CID: 134500563
• Molecular Formula: C14H17N7O6S
• Molecular Weight: 411.40 g/mol
• Exact Mass: 411.10
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1nc(C#N)c2c(N)ncnc21
• InChI: InChI=1S/C14H17N7O6S/c1-14(2)26-9-7(4-24-28(17,22)23)25-13(10(9)27-14)21-12-8(6(3-15)20-21)11(16)18-5-19-12/h5,7,9-10,13H,4H2,1-2H3,(H2,16,18,19)(H2,17,22,23)/t7-,9-,10-,13-/m1/s1
• InChIKey: XXWIUBKTCDKRSX-QYVSTXNMSA-N
• XLogP: -1.08
• TPSA: 190.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.40
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (CID 134500563) is [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate.

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

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1nc(C#N)c2c(N)ncnc21.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?

The InChIKey is XXWIUBKTCDKRSX-QYVSTXNMSA-N. The full InChI is InChI=1S/C14H17N7O6S/c1-14(2)26-9-7(4-24-28(17,22)23)25-13(10(9)27-14)21-12-8(6(3-15)20-21)11(16)18-5-19-12/h5,7,9-10,13H,4H2,1-2H3,(H2,16,18,19)(H2,17,22,23)/t7-,9-,10-,13-/m1/s1.

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

[(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate has a molecular weight of 411.40 g/mol, XLogP of -1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is sourced from PubChem (CID 134500563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).