ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate

C26H40N6O5 — CID 126703529

About ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate

ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate (PubChem CID 126703529) has the molecular formula C26H40N6O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate
• PubChem CID: 126703529
• Molecular Formula: C26H40N6O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.31
• IUPAC Name: ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate
• SMILES: CCOC(=O)CCCC1CC(N(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C(C)C)C1
• InChI: InChI=1S/C26H40N6O5/c1-6-34-19(33)9-7-8-16-10-17(11-16)31(15(2)3)12-18-21-22(37-26(4,5)36-21)25(35-18)32-14-30-20-23(27)28-13-29-24(20)32/h13-18,21-22,25H,6-12H2,1-5H3,(H2,27,28,29)/t16?,17?,18-,21-,22-,25-/m1/s1
• InChIKey: SNFAZXQURWQYOM-JDEPZOBDSA-N
• XLogP: 3.05
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate?

The IUPAC name of ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate (CID 126703529) is ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate.

What is the SMILES notation for ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate?

The canonical SMILES for ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate is CCOC(=O)CCCC1CC(N(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C(C)C)C1.

What is the InChIKey of ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate?

The InChIKey is SNFAZXQURWQYOM-JDEPZOBDSA-N. The full InChI is InChI=1S/C26H40N6O5/c1-6-34-19(33)9-7-8-16-10-17(11-16)31(15(2)3)12-18-21-22(37-26(4,5)36-21)25(35-18)32-14-30-20-23(27)28-13-29-24(20)32/h13-18,21-22,25H,6-12H2,1-5H3,(H2,27,28,29)/t16?,17?,18-,21-,22-,25-/m1/s1.

What are the key properties of ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate?

ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate has a molecular weight of 516.64 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate is sourced from PubChem (CID 126703529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).