(3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide

C21H22ClIN6O3S — CID 86601631

About (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide

(3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide (PubChem CID 86601631) has the molecular formula C21H22ClIN6O3S and a molecular weight of 600.87 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide.

Molecular Properties

• Compound Name: (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
• PubChem CID: 86601631
• Molecular Formula: C21H22ClIN6O3S
• Molecular Weight: 600.87 g/mol
• Exact Mass: 600.02
• IUPAC Name: (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
• SMILES: CNC(=O)[C@]1(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)SC[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C21H22ClIN6O3S/c1-20(2)31-13-9-33-21(15(13)32-20,18(30)24-3)29-10-26-14-16(27-19(22)28-17(14)29)25-8-11-5-4-6-12(23)7-11/h4-7,10,13,15H,8-9H2,1-3H3,(H,24,30)(H,25,27,28)/t13-,15-,21+/m0/s1
• InChIKey: DOTSASMJLUEXSI-XLDJFRKUSA-N
• XLogP: 3.36
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.87
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide?

The IUPAC name of (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide (CID 86601631) is (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide.

What is the SMILES notation for (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide?

The canonical SMILES for (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide is CNC(=O)[C@]1(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)SC[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide?

The InChIKey is DOTSASMJLUEXSI-XLDJFRKUSA-N. The full InChI is InChI=1S/C21H22ClIN6O3S/c1-20(2)31-13-9-33-21(15(13)32-20,18(30)24-3)29-10-26-14-16(27-19(22)28-17(14)29)25-8-11-5-4-6-12(23)7-11/h4-7,10,13,15H,8-9H2,1-3H3,(H,24,30)(H,25,27,28)/t13-,15-,21+/m0/s1.

What are the key properties of (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide?

(3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide has a molecular weight of 600.87 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide is sourced from PubChem (CID 86601631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).