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

C26H32N6O5 — CID 46836485

About (3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 46836485) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 46836485
• Molecular Formula: C26H32N6O5
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.24
• IUPAC Name: (3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-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: O=C(NCCO)[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@@H]2OC3(CCCCC3)O[C@@H]21
• InChI: InChI=1S/C26H32N6O5/c33-14-13-28-24(34)20-19-21(37-26(36-19)10-5-2-6-11-26)25(35-20)32-16-31-18-22(29-15-30-23(18)32)27-12-9-17-7-3-1-4-8-17/h1,3-4,7-8,15-16,19-21,25,33H,2,5-6,9-14H2,(H,28,34)(H,27,29,30)/t19-,20+,21-,25-/m1/s1
• InChIKey: WQVMEJDXIUFCDP-FBROZUCGSA-N
• XLogP: 1.93
• TPSA: 132.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 46836485) is (3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 O=C(NCCO)[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-(2-hydroxyethyl)-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 WQVMEJDXIUFCDP-FBROZUCGSA-N. The full InChI is InChI=1S/C26H32N6O5/c33-14-13-28-24(34)20-19-21(37-26(36-19)10-5-2-6-11-26)25(35-20)32-16-31-18-22(29-15-30-23(18)32)27-12-9-17-7-3-1-4-8-17/h1,3-4,7-8,15-16,19-21,25,33H,2,5-6,9-14H2,(H,28,34)(H,27,29,30)/t19-,20+,21-,25-/m1/s1.

What are the key properties of (3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 508.58 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-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 46836485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).