ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

C25H28N6O6 — CID 59658937

About ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 59658937) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
• PubChem CID: 59658937
• Molecular Formula: C25H28N6O6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)OCC)C2O[C@H](/C=C/c3ccccc3)OC21
• InChI: InChI=1S/C25H28N6O6/c1-3-26-25(33)30-22-19-23(28-13-27-22)31(14-29-19)24-21-20(16(35-24)12-17(32)34-4-2)36-18(37-21)11-10-15-8-6-5-7-9-15/h5-11,13-14,16,18,20-21,24H,3-4,12H2,1-2H3,(H2,26,27,28,30,33)/b11-10+/t16?,18-,20?,21?,24?/m0/s1
• InChIKey: MTMWACKZHUADPW-NDHLLAJLSA-N
• XLogP: 2.64
• TPSA: 138.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?

The IUPAC name of ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 59658937) is ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

What is the SMILES notation for ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?

The canonical SMILES for ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)OCC)C2O[C@H](/C=C/c3ccccc3)OC21.

What is the InChIKey of ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?

The InChIKey is MTMWACKZHUADPW-NDHLLAJLSA-N. The full InChI is InChI=1S/C25H28N6O6/c1-3-26-25(33)30-22-19-23(28-13-27-22)31(14-29-19)24-21-20(16(35-24)12-17(32)34-4-2)36-18(37-21)11-10-15-8-6-5-7-9-15/h5-11,13-14,16,18,20-21,24H,3-4,12H2,1-2H3,(H2,26,27,28,30,33)/b11-10+/t16?,18-,20?,21?,24?/m0/s1.

What are the key properties of ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?

ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 508.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 59658937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).