4-[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]-1,3-thiazole-5-carboxylic acid

C29H31N7O5S — CID 59658877

About 4-[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]-1,3-thiazole-5-carboxylic acid

4-[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]-1,3-thiazole-5-carboxylic acid (PubChem CID 59658877) has the molecular formula C29H31N7O5S and a molecular weight of 589.68 g/mol. Its IUPAC name is 4-[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]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[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]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 59658877
• Molecular Formula: C29H31N7O5S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.21
• IUPAC Name: 4-[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]-1,3-thiazole-5-carboxylic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1CC(CCCc2ncsc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
• InChI: InChI=1S/C29H31N7O5S/c1-2-30-29(39)35-26-22-27(32-14-31-26)36(15-33-22)20-13-18(9-6-10-19-25(28(37)38)42-16-34-19)23-24(20)41-21(40-23)12-11-17-7-4-3-5-8-17/h3-5,7-8,11-12,14-16,18,20-21,23-24H,2,6,9-10,13H2,1H3,(H,37,38)(H2,30,31,32,35,39)/b12-11+/t18?,20?,21-,23?,24?/m0/s1
• InChIKey: GFUYBKZMEXQYMW-GRJUANBNSA-N
• XLogP: 4.53
• TPSA: 153.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[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]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-[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]-1,3-thiazole-5-carboxylic acid (CID 59658877) is 4-[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]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-[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]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-[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]-1,3-thiazole-5-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CCCc2ncsc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.

What is the InChIKey of 4-[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]-1,3-thiazole-5-carboxylic acid?

The InChIKey is GFUYBKZMEXQYMW-GRJUANBNSA-N. The full InChI is InChI=1S/C29H31N7O5S/c1-2-30-29(39)35-26-22-27(32-14-31-26)36(15-33-22)20-13-18(9-6-10-19-25(28(37)38)42-16-34-19)23-24(20)41-21(40-23)12-11-17-7-4-3-5-8-17/h3-5,7-8,11-12,14-16,18,20-21,23-24H,2,6,9-10,13H2,1H3,(H,37,38)(H2,30,31,32,35,39)/b12-11+/t18?,20?,21-,23?,24?/m0/s1.

What are the key properties of 4-[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]-1,3-thiazole-5-carboxylic acid?

4-[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]-1,3-thiazole-5-carboxylic acid has a molecular weight of 589.68 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59658877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).