(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide

C22H22N6O5 — CID 89211975

About (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide

(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide (PubChem CID 89211975) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide.

Molecular Properties

• Compound Name: (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
• PubChem CID: 89211975
• Molecular Formula: C22H22N6O5
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.17
• IUPAC Name: (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
• SMILES: COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)C#N)[C@@H]3OC(C)(C)OC32)cc1
• InChI: InChI=1S/C22H22N6O5/c1-22(2)32-17-16(14(29)8-23)31-21(18(17)33-22)28-11-27-15-19(25-10-26-20(15)28)24-9-12-4-6-13(30-3)7-5-12/h4-7,10-11,16-18,21H,9H2,1-3H3,(H,24,25,26)/t16-,17+,18?,21-/m1/s1
• InChIKey: BMLXBOLIGKGXLH-PGGWPXBNSA-N
• XLogP: 1.96
• TPSA: 133.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide?

The IUPAC name of (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide (CID 89211975) is (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide.

What is the SMILES notation for (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide?

The canonical SMILES for (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide is COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)C#N)[C@@H]3OC(C)(C)OC32)cc1.

What is the InChIKey of (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide?

The InChIKey is BMLXBOLIGKGXLH-PGGWPXBNSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-22(2)32-17-16(14(29)8-23)31-21(18(17)33-22)28-11-27-15-19(25-10-26-20(15)28)24-9-12-4-6-13(30-3)7-5-12/h4-7,10-11,16-18,21H,9H2,1-3H3,(H,24,25,26)/t16-,17+,18?,21-/m1/s1.

What are the key properties of (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide?

(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide has a molecular weight of 450.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide is sourced from PubChem (CID 89211975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).