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

C15H22N6O7S — CID 134500567

About [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-hydroxyethyl)pyrazolo[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-(1-hydroxyethyl)pyrazolo[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 134500567) has the molecular formula C15H22N6O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-hydroxyethyl)pyrazolo[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-(1-hydroxyethyl)pyrazolo[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: 134500567
• Molecular Formula: C15H22N6O7S
• Molecular Weight: 430.44 g/mol
• Exact Mass: 430.13
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-hydroxyethyl)pyrazolo[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: CC(O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12
• InChI: InChI=1S/C15H22N6O7S/c1-6(22)9-8-12(16)18-5-19-13(8)21(20-9)14-11-10(27-15(2,3)28-11)7(26-14)4-25-29(17,23)24/h5-7,10-11,14,22H,4H2,1-3H3,(H2,16,18,19)(H2,17,23,24)/t6?,7-,10-,11-,14-/m1/s1
• InChIKey: PFWBAAMMPZOLRA-MPMFQPDFSA-N
• XLogP: -0.90
• TPSA: 186.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.44
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-hydroxyethyl)pyrazolo[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-(1-hydroxyethyl)pyrazolo[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 134500567) is [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-hydroxyethyl)pyrazolo[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-(1-hydroxyethyl)pyrazolo[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-(1-hydroxyethyl)pyrazolo[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 CC(O)c1nn([C@@H]2O[C@H](COS(N)(=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-hydroxyethyl)pyrazolo[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 PFWBAAMMPZOLRA-MPMFQPDFSA-N. The full InChI is InChI=1S/C15H22N6O7S/c1-6(22)9-8-12(16)18-5-19-13(8)21(20-9)14-11-10(27-15(2,3)28-11)7(26-14)4-25-29(17,23)24/h5-7,10-11,14,22H,4H2,1-3H3,(H2,16,18,19)(H2,17,23,24)/t6?,7-,10-,11-,14-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[4-amino-3-(1-hydroxyethyl)pyrazolo[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-(1-hydroxyethyl)pyrazolo[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 430.44 g/mol, XLogP of -0.90, 5 rotatable bonds, 3 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-(1-hydroxyethyl)pyrazolo[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 134500567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).