9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C19H29IN6O3 — CID 67989193

About 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 67989193) has the molecular formula C19H29IN6O3 and a molecular weight of 516.38 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• PubChem CID: 67989193
• Molecular Formula: C19H29IN6O3
• Molecular Weight: 516.38 g/mol
• Exact Mass: 516.13
• IUPAC Name: 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• SMILES: CN(CCC(C)(C)I)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C19H29IN6O3/c1-18(2,20)6-7-25(5)8-11-13-14(29-19(3,4)28-13)17(27-11)26-10-24-12-15(21)22-9-23-16(12)26/h9-11,13-14,17H,6-8H2,1-5H3,(H2,21,22,23)/t11-,13-,14-,17-/m1/s1
• InChIKey: YJXDMTIKQDZNOP-LSCFUAHRSA-N
• XLogP: 2.36
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 67989193) is 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is CN(CCC(C)(C)I)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The InChIKey is YJXDMTIKQDZNOP-LSCFUAHRSA-N. The full InChI is InChI=1S/C19H29IN6O3/c1-18(2,20)6-7-25(5)8-11-13-14(29-19(3,4)28-13)17(27-11)26-10-24-12-15(21)22-9-23-16(12)26/h9-11,13-14,17H,6-8H2,1-5H3,(H2,21,22,23)/t11-,13-,14-,17-/m1/s1.

What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 516.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 67989193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).