(3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide

C26H32N6O4 — CID 46836486

About (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide

(3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide (PubChem CID 46836486) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
• PubChem CID: 46836486
• Molecular Formula: C26H32N6O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.25
• IUPAC Name: (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@@H]2OC3(CCCCC3)O[C@@H]21
• InChI: InChI=1S/C26H32N6O4/c1-2-27-24(33)20-19-21(36-26(35-19)12-7-4-8-13-26)25(34-20)32-16-31-18-22(29-15-30-23(18)32)28-14-11-17-9-5-3-6-10-17/h3,5-6,9-10,15-16,19-21,25H,2,4,7-8,11-14H2,1H3,(H,27,33)(H,28,29,30)/t19-,20+,21-,25-/m1/s1
• InChIKey: YWJGFUCXDBVMRJ-FBROZUCGSA-N
• XLogP: 2.96
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide?

The IUPAC name of (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide (CID 46836486) is (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide.

What is the SMILES notation for (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide?

The canonical SMILES for (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@@H]2OC3(CCCCC3)O[C@@H]21.

What is the InChIKey of (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide?

The InChIKey is YWJGFUCXDBVMRJ-FBROZUCGSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-2-27-24(33)20-19-21(36-26(35-19)12-7-4-8-13-26)25(34-20)32-16-31-18-22(29-15-30-23(18)32)28-14-11-17-9-5-3-6-10-17/h3,5-6,9-10,15-16,19-21,25H,2,4,7-8,11-14H2,1H3,(H,27,33)(H,28,29,30)/t19-,20+,21-,25-/m1/s1.

What are the key properties of (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide?

(3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide is sourced from PubChem (CID 46836486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).