2-[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]prop-2-enyl]isoindole-1,3-dione

C23H22N6O5 — CID 91266550

About 2-[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]prop-2-enyl]isoindole-1,3-dione

2-[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]prop-2-enyl]isoindole-1,3-dione (PubChem CID 91266550) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[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]prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[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]prop-2-enyl]isoindole-1,3-dione
• PubChem CID: 91266550
• Molecular Formula: C23H22N6O5
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.17
• IUPAC Name: 2-[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]prop-2-enyl]isoindole-1,3-dione
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=CCN1C(=O)c3ccccc3C1=O)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C23H22N6O5/c1-23(2)33-16-14(8-5-9-28-20(30)12-6-3-4-7-13(12)21(28)31)32-22(17(16)34-23)29-11-27-15-18(24)25-10-26-19(15)29/h3-8,10-11,14,16-17,22H,9H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,22-/m1/s1
• InChIKey: WXEJKWUUYOOHLV-XCMNSTNTSA-N
• XLogP: 1.68
• TPSA: 134.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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]prop-2-enyl]isoindole-1,3-dione?

The IUPAC name of 2-[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]prop-2-enyl]isoindole-1,3-dione (CID 91266550) is 2-[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]prop-2-enyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[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]prop-2-enyl]isoindole-1,3-dione?

The canonical SMILES for 2-[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]prop-2-enyl]isoindole-1,3-dione is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=CCN1C(=O)c3ccccc3C1=O)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of 2-[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]prop-2-enyl]isoindole-1,3-dione?

The InChIKey is WXEJKWUUYOOHLV-XCMNSTNTSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-23(2)33-16-14(8-5-9-28-20(30)12-6-3-4-7-13(12)21(28)31)32-22(17(16)34-23)29-11-27-15-18(24)25-10-26-19(15)29/h3-8,10-11,14,16-17,22H,9H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,22-/m1/s1.

What are the key properties of 2-[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]prop-2-enyl]isoindole-1,3-dione?

2-[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]prop-2-enyl]isoindole-1,3-dione has a molecular weight of 462.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 91266550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).