ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate

C18H26N6O5 — CID 58918734

About ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate

ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate (PubChem CID 58918734) has the molecular formula C18H26N6O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate
• PubChem CID: 58918734
• Molecular Formula: C18H26N6O5
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.20
• IUPAC Name: ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate
• SMILES: CCOC(=O)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)OC12
• InChI: InChI=1S/C18H26N6O5/c1-5-26-11(25)7-23(4)6-10-13-14(29-18(2,3)28-13)17(27-10)24-9-22-12-15(19)20-8-21-16(12)24/h8-10,13-14,17H,5-7H2,1-4H3,(H2,19,20,21)/t10-,13?,14+,17-/m1/s1
• InChIKey: FWCPOCSBDAVSCO-WYNAFHSXSA-N
• XLogP: 0.32
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate?

The IUPAC name of ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate (CID 58918734) is ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate?

The canonical SMILES for ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate is CCOC(=O)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)OC12.

What is the InChIKey of ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate?

The InChIKey is FWCPOCSBDAVSCO-WYNAFHSXSA-N. The full InChI is InChI=1S/C18H26N6O5/c1-5-26-11(25)7-23(4)6-10-13-14(29-18(2,3)28-13)17(27-10)24-9-22-12-15(19)20-8-21-16(12)24/h8-10,13-14,17H,5-7H2,1-4H3,(H2,19,20,21)/t10-,13?,14+,17-/m1/s1.

What are the key properties of ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate?

ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate has a molecular weight of 406.44 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate is sourced from PubChem (CID 58918734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).