[(3aR,4R,6R,6aR)-4-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]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

C20H30N6O7S2 — CID 153295370

About [(3aR,4R,6R,6aR)-4-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]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-hydroxycyclohexyl)methylsulfanyl]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 153295370) has the molecular formula C20H30N6O7S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]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-hydroxycyclohexyl)methylsulfanyl]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: 153295370
• Molecular Formula: C20H30N6O7S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.16
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]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: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)O)O[C@H]2n1nc(SCC2(O)CCCCC2)c2c(N)ncnc21
• InChI: InChI=1S/C20H30N6O7S2/c1-19(2)32-13-11(8-24-35(28,29)30)31-18(14(13)33-19)26-16-12(15(21)22-10-23-16)17(25-26)34-9-20(27)6-4-3-5-7-20/h10-11,13-14,18,24,27H,3-9H2,1-2H3,(H2,21,22,23)(H,28,29,30)/t11-,13-,14-,18-/m1/s1
• InChIKey: CYUNJOPDCVPKJB-XWXWGSFUSA-N
• XLogP: 1.01
• TPSA: 183.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-hydroxycyclohexyl)methylsulfanyl]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-hydroxycyclohexyl)methylsulfanyl]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 153295370) is [(3aR,4R,6R,6aR)-4-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]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-hydroxycyclohexyl)methylsulfanyl]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-hydroxycyclohexyl)methylsulfanyl]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 CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)O)O[C@H]2n1nc(SCC2(O)CCCCC2)c2c(N)ncnc21.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]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 CYUNJOPDCVPKJB-XWXWGSFUSA-N. The full InChI is InChI=1S/C20H30N6O7S2/c1-19(2)32-13-11(8-24-35(28,29)30)31-18(14(13)33-19)26-16-12(15(21)22-10-23-16)17(25-26)34-9-20(27)6-4-3-5-7-20/h10-11,13-14,18,24,27H,3-9H2,1-2H3,(H2,21,22,23)(H,28,29,30)/t11-,13-,14-,18-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]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-hydroxycyclohexyl)methylsulfanyl]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 530.63 g/mol, XLogP of 1.01, 7 rotatable bonds, 4 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-hydroxycyclohexyl)methylsulfanyl]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 153295370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).