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

C76H90N18O19 — CID 157283533

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

ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]acetate;ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate (PubChem CID 157283533) has the molecular formula C76H90N18O19 and a molecular weight of 1559.66 g/mol. Its IUPAC name is ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]acetate;ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]acetate;ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate
• PubChem CID: 157283533
• Molecular Formula: C76H90N18O19
• Molecular Weight: 1559.66 g/mol
• Exact Mass: 1558.66
• IUPAC Name: ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]acetate;ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(CCCC(=O)OCC)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CCCC(=O)OCC)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCC(=O)OCC)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C27H32N6O6.C25H30N6O6.C24H28N6O7/c1-3-28-27(35)32-24-21-25(30-15-29-24)33(16-31-21)26-23-22(18(37-26)11-8-12-19(34)36-4-2)38-20(39-23)14-13-17-9-6-5-7-10-17;1-3-26-25(33)30-21-18-22(28-13-27-21)31(14-29-18)23-20-19(16(35-23)11-8-12-17(32)34-4-2)36-24(37-20)15-9-6-5-7-10-15;1-3-25-24(32)29-20-17-21(27-12-26-20)30(13-28-17)22-19-18(15(35-22)10-33-11-16(31)34-4-2)36-23(37-19)14-8-6-5-7-9-14/h5-7,9-10,13-16,18,20,22-23,26H,3-4,8,11-12H2,1-2H3,(H2,28,29,30,32,35);5-7,9-10,13-14,16,19-20,23-24H,3-4,8,11-12H2,1-2H3,(H2,26,27,28,30,33);5-9,12-13,15,18-19,22-23H,3-4,10-11H2,1-2H3,(H2,25,26,27,29,32)/b14-13+;;/t18?,20-,22?,23?,26?;16?,19?,20?,23?,24-;15?,18?,19?,22?,23-/m000/s1
• InChIKey: AZYMFRYJYKOUPI-LKAQMOPMSA-N
• XLogP: 8.43
• TPSA: 425.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.66
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]acetate;ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate (CID 157283533) is ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]acetate;ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate.

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

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

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

The InChIKey is AZYMFRYJYKOUPI-LKAQMOPMSA-N. The full InChI is InChI=1S/C27H32N6O6.C25H30N6O6.C24H28N6O7/c1-3-28-27(35)32-24-21-25(30-15-29-24)33(16-31-21)26-23-22(18(37-26)11-8-12-19(34)36-4-2)38-20(39-23)14-13-17-9-6-5-7-10-17;1-3-26-25(33)30-21-18-22(28-13-27-21)31(14-29-18)23-20-19(16(35-23)11-8-12-17(32)34-4-2)36-24(37-20)15-9-6-5-7-10-15;1-3-25-24(32)29-20-17-21(27-12-26-20)30(13-28-17)22-19-18(15(35-22)10-33-11-16(31)34-4-2)36-23(37-19)14-8-6-5-7-9-14/h5-7,9-10,13-16,18,20,22-23,26H,3-4,8,11-12H2,1-2H3,(H2,28,29,30,32,35);5-7,9-10,13-14,16,19-20,23-24H,3-4,8,11-12H2,1-2H3,(H2,26,27,28,30,33);5-9,12-13,15,18-19,22-23H,3-4,10-11H2,1-2H3,(H2,25,26,27,29,32)/b14-13+;;/t18?,20-,22?,23?,26?;16?,19?,20?,23?,24-;15?,18?,19?,22?,23-/m000/s1.

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

ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]acetate;ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate has a molecular weight of 1559.66 g/mol, XLogP of 8.43, 28 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]acetate;ethyl 4-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butanoate is sourced from PubChem (CID 157283533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).