ethyl 5-[[(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]pentanoate

C23H36N6O5 — CID 67975278

About ethyl 5-[[(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]pentanoate

ethyl 5-[[(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]pentanoate (PubChem CID 67975278) has the molecular formula C23H36N6O5 and a molecular weight of 476.58 g/mol. Its IUPAC name is ethyl 5-[[(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]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[[(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]pentanoate
• PubChem CID: 67975278
• Molecular Formula: C23H36N6O5
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.27
• IUPAC Name: ethyl 5-[[(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]pentanoate
• SMILES: CCOC(=O)CCCCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C(C)C
• InChI: InChI=1S/C23H36N6O5/c1-6-31-16(30)9-7-8-10-28(14(2)3)11-15-18-19(34-23(4,5)33-18)22(32-15)29-13-27-17-20(24)25-12-26-21(17)29/h12-15,18-19,22H,6-11H2,1-5H3,(H2,24,25,26)/t15-,18-,19-,22-/m1/s1
• InChIKey: DXNMGEYKFPOQCW-CIVUBGFFSA-N
• XLogP: 2.27
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(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]pentanoate?

The IUPAC name of ethyl 5-[[(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]pentanoate (CID 67975278) is ethyl 5-[[(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]pentanoate.

What is the SMILES notation for ethyl 5-[[(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]pentanoate?

The canonical SMILES for ethyl 5-[[(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]pentanoate is CCOC(=O)CCCCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C(C)C.

What is the InChIKey of ethyl 5-[[(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]pentanoate?

The InChIKey is DXNMGEYKFPOQCW-CIVUBGFFSA-N. The full InChI is InChI=1S/C23H36N6O5/c1-6-31-16(30)9-7-8-10-28(14(2)3)11-15-18-19(34-23(4,5)33-18)22(32-15)29-13-27-17-20(24)25-12-26-21(17)29/h12-15,18-19,22H,6-11H2,1-5H3,(H2,24,25,26)/t15-,18-,19-,22-/m1/s1.

What are the key properties of ethyl 5-[[(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]pentanoate?

ethyl 5-[[(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]pentanoate has a molecular weight of 476.58 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(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]pentanoate is sourced from PubChem (CID 67975278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).