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

C14H19N7O6S2 — CID 134501280

About [(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[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-carbamothioylpyrazolo[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 134501280) has the molecular formula C14H19N7O6S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[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-carbamothioylpyrazolo[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: 134501280
• Molecular Formula: C14H19N7O6S2
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.08
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[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)=S)c2c(N)ncnc21
• InChI: InChI=1S/C14H19N7O6S2/c1-14(2)26-8-5(3-24-29(17,22)23)25-13(9(8)27-14)21-12-6(7(20-21)11(16)28)10(15)18-4-19-12/h4-5,8-9,13H,3H2,1-2H3,(H2,16,28)(H2,15,18,19)(H2,17,22,23)/t5-,8-,9-,13-/m1/s1
• InChIKey: YXAPJSNPYDHHIL-FITJORAGSA-N
• XLogP: -1.32
• TPSA: 192.72 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	445.48
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[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-carbamothioylpyrazolo[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 134501280) is [(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[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-carbamothioylpyrazolo[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-carbamothioylpyrazolo[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)=S)c2c(N)ncnc21.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[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 YXAPJSNPYDHHIL-FITJORAGSA-N. The full InChI is InChI=1S/C14H19N7O6S2/c1-14(2)26-8-5(3-24-29(17,22)23)25-13(9(8)27-14)21-12-6(7(20-21)11(16)28)10(15)18-4-19-12/h4-5,8-9,13H,3H2,1-2H3,(H2,16,28)(H2,15,18,19)(H2,17,22,23)/t5-,8-,9-,13-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[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-carbamothioylpyrazolo[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 445.48 g/mol, XLogP of -1.32, 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-carbamothioylpyrazolo[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 134501280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).