2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid

C58H60N14O11 — CID 161315527

About 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid

2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid (PubChem CID 161315527) has the molecular formula C58H60N14O11 and a molecular weight of 1129.20 g/mol. Its IUPAC name is 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid
• PubChem CID: 161315527
• Molecular Formula: C58H60N14O11
• Molecular Weight: 1129.20 g/mol
• Exact Mass: 1128.46
• IUPAC Name: 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1CC(CCCc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CCc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C31H33N7O5.C27H27N7O6/c1-2-32-31(41)37-28-25-29(35-17-34-28)38(18-36-25)23-16-20(10-6-12-22-21(30(39)40)11-7-15-33-22)26-27(23)43-24(42-26)14-13-19-8-4-3-5-9-19;1-2-28-27(37)33-22-19-23(31-13-30-22)34(14-32-19)24-21-20(39-26(40-21)15-7-4-3-5-8-15)18(38-24)11-10-17-16(25(35)36)9-6-12-29-17/h3-5,7-9,11,13-15,17-18,20,23-24,26-27H,2,6,10,12,16H2,1H3,(H,39,40)(H2,32,34,35,37,41);3-9,12-14,18,20-21,24,26H,2,10-11H2,1H3,(H,35,36)(H2,28,30,31,33,37)/b14-13+;/t20?,23?,24-,26?,27?;18?,20?,21?,24?,26-/m00/s1
• InChIKey: VJLFPUIHUKGYIR-YFBYGTLXSA-N
• XLogP: 7.54
• TPSA: 315.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1129.20
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid (CID 161315527) is 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CCCc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CCc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21.

What is the InChIKey of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid?

The InChIKey is VJLFPUIHUKGYIR-YFBYGTLXSA-N. The full InChI is InChI=1S/C31H33N7O5.C27H27N7O6/c1-2-32-31(41)37-28-25-29(35-17-34-28)38(18-36-25)23-16-20(10-6-12-22-21(30(39)40)11-7-15-33-22)26-27(23)43-24(42-26)14-13-19-8-4-3-5-9-19;1-2-28-27(37)33-22-19-23(31-13-30-22)34(14-32-19)24-21-20(39-26(40-21)15-7-4-3-5-8-15)18(38-24)11-10-17-16(25(35)36)9-6-12-29-17/h3-5,7-9,11,13-15,17-18,20,23-24,26-27H,2,6,10,12,16H2,1H3,(H,39,40)(H2,32,34,35,37,41);3-9,12-14,18,20-21,24,26H,2,10-11H2,1H3,(H,35,36)(H2,28,30,31,33,37)/b14-13+;/t20?,23?,24-,26?,27?;18?,20?,21?,24?,26-/m00/s1.

What are the key properties of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid?

2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid has a molecular weight of 1129.20 g/mol, XLogP of 7.54, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 161315527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).