2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione

C24H27N7O5 — CID 163740029

About 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione

2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione (PubChem CID 163740029) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione
• PubChem CID: 163740029
• Molecular Formula: C24H27N7O5
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.21
• IUPAC Name: 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione
• SMILES: CC1(C)O[C@@H]2[C@@H](CNCCCN3C(=O)c4ccccc4C3=O)OC[C@]2(n2cnc3c(N)ncnc32)O1
• InChI: InChI=1S/C24H27N7O5/c1-23(2)35-18-16(10-26-8-5-9-30-21(32)14-6-3-4-7-15(14)22(30)33)34-11-24(18,36-23)31-13-29-17-19(25)27-12-28-20(17)31/h3-4,6-7,12-13,16,18,26H,5,8-11H2,1-2H3,(H2,25,27,28)/t16-,18-,24+/m1/s1
• InChIKey: LGYLEMGWWAIGDJ-OSWMTFESSA-N
• XLogP: 0.89
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione (CID 163740029) is 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione is CC1(C)O[C@@H]2[C@@H](CNCCCN3C(=O)c4ccccc4C3=O)OC[C@]2(n2cnc3c(N)ncnc32)O1.

What is the InChIKey of 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione?

The InChIKey is LGYLEMGWWAIGDJ-OSWMTFESSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-23(2)35-18-16(10-26-8-5-9-30-21(32)14-6-3-4-7-15(14)22(30)33)34-11-24(18,36-23)31-13-29-17-19(25)27-12-28-20(17)31/h3-4,6-7,12-13,16,18,26H,5,8-11H2,1-2H3,(H2,25,27,28)/t16-,18-,24+/m1/s1.

What are the key properties of 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione?

2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione has a molecular weight of 493.52 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 163740029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).