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]-5-oxopentanoic acid

C21H30N6O6 — CID 67975495

About 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]-5-oxopentanoic acid

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]-5-oxopentanoic acid (PubChem CID 67975495) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is 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]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 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]-5-oxopentanoic acid
• PubChem CID: 67975495
• Molecular Formula: C21H30N6O6
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.22
• IUPAC Name: 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]-5-oxopentanoic acid
• SMILES: CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)CCCC(=O)O
• InChI: InChI=1S/C21H30N6O6/c1-11(2)26(13(28)6-5-7-14(29)30)8-12-16-17(33-21(3,4)32-16)20(31-12)27-10-25-15-18(22)23-9-24-19(15)27/h9-12,16-17,20H,5-8H2,1-4H3,(H,29,30)(H2,22,23,24)/t12-,16-,17-,20-/m1/s1
• InChIKey: WKKJVGXLLNDJOM-QQRWZLOUSA-N
• XLogP: 1.32
• TPSA: 154.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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]-5-oxopentanoic acid?

The IUPAC name of 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]-5-oxopentanoic acid (CID 67975495) is 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]-5-oxopentanoic acid.

What is the SMILES notation for 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]-5-oxopentanoic acid?

The canonical SMILES for 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]-5-oxopentanoic acid is CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)CCCC(=O)O.

What is the InChIKey of 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]-5-oxopentanoic acid?

The InChIKey is WKKJVGXLLNDJOM-QQRWZLOUSA-N. The full InChI is InChI=1S/C21H30N6O6/c1-11(2)26(13(28)6-5-7-14(29)30)8-12-16-17(33-21(3,4)32-16)20(31-12)27-10-25-15-18(22)23-9-24-19(15)27/h9-12,16-17,20H,5-8H2,1-4H3,(H,29,30)(H2,22,23,24)/t12-,16-,17-,20-/m1/s1.

What are the key properties of 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]-5-oxopentanoic acid?

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]-5-oxopentanoic acid has a molecular weight of 462.51 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-5-oxopentanoic acid is sourced from PubChem (CID 67975495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).