3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid

C22H24N6O6 — CID 71160331

About 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid

3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid (PubChem CID 71160331) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
• PubChem CID: 71160331
• Molecular Formula: C22H24N6O6
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.18
• IUPAC Name: 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)O)[C@@H]2O[C@@H](c3ccccc3)OC21
• InChI: InChI=1S/C22H24N6O6/c1-2-23-22(31)27-18-15-19(25-10-24-18)28(11-26-15)20-17-16(13(32-20)8-9-14(29)30)33-21(34-17)12-6-4-3-5-7-12/h3-7,10-11,13,16-17,20-21H,2,8-9H2,1H3,(H,29,30)(H2,23,24,25,27,31)/t13-,16+,17?,20-,21-/m1/s1
• InChIKey: USUPMRUZQJWQRS-QDAQSGJUSA-N
• XLogP: 2.21
• TPSA: 149.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?

The IUPAC name of 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid (CID 71160331) is 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid.

What is the SMILES notation for 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?

The canonical SMILES for 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)O)[C@@H]2O[C@@H](c3ccccc3)OC21.

What is the InChIKey of 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?

The InChIKey is USUPMRUZQJWQRS-QDAQSGJUSA-N. The full InChI is InChI=1S/C22H24N6O6/c1-2-23-22(31)27-18-15-19(25-10-24-18)28(11-26-15)20-17-16(13(32-20)8-9-14(29)30)33-21(34-17)12-6-4-3-5-7-12/h3-7,10-11,13,16-17,20-21H,2,8-9H2,1H3,(H,29,30)(H2,23,24,25,27,31)/t13-,16+,17?,20-,21-/m1/s1.

What are the key properties of 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?

3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid has a molecular weight of 468.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid is sourced from PubChem (CID 71160331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).