benzyl 3-[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]propanoate

C30H40N6O5 — CID 67774489

About benzyl 3-[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]propanoate

benzyl 3-[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]propanoate (PubChem CID 67774489) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is benzyl 3-[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]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[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]propanoate
• PubChem CID: 67774489
• Molecular Formula: C30H40N6O5
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.31
• IUPAC Name: benzyl 3-[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]propanoate
• SMILES: CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C1CC(CCC(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C30H40N6O5/c1-18(2)35(21-12-20(13-21)10-11-23(37)38-15-19-8-6-5-7-9-19)14-22-25-26(41-30(3,4)40-25)29(39-22)36-17-34-24-27(31)32-16-33-28(24)36/h5-9,16-18,20-22,25-26,29H,10-15H2,1-4H3,(H2,31,32,33)/t20?,21?,22-,25-,26-,29-/m1/s1
• InChIKey: FNLGNKVSVUHWHB-CSOOHYIVSA-N
• XLogP: 3.84
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[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]propanoate?

The IUPAC name of benzyl 3-[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]propanoate (CID 67774489) is benzyl 3-[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]propanoate.

What is the SMILES notation for benzyl 3-[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]propanoate?

The canonical SMILES for benzyl 3-[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]propanoate is CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C1CC(CCC(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-[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]propanoate?

The InChIKey is FNLGNKVSVUHWHB-CSOOHYIVSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-18(2)35(21-12-20(13-21)10-11-23(37)38-15-19-8-6-5-7-9-19)14-22-25-26(41-30(3,4)40-25)29(39-22)36-17-34-24-27(31)32-16-33-28(24)36/h5-9,16-18,20-22,25-26,29H,10-15H2,1-4H3,(H2,31,32,33)/t20?,21?,22-,25-,26-,29-/m1/s1.

What are the key properties of benzyl 3-[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]propanoate?

benzyl 3-[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]propanoate has a molecular weight of 564.69 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[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]propanoate is sourced from PubChem (CID 67774489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).