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

C93H100N18O20 — CID 158331212

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

ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate (PubChem CID 158331212) has the molecular formula C93H100N18O20 and a molecular weight of 1789.93 g/mol. Its IUPAC name is ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate
• PubChem CID: 158331212
• Molecular Formula: C93H100N18O20
• Molecular Weight: 1789.93 g/mol
• Exact Mass: 1788.74
• IUPAC Name: ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1CC(COCc2ccccc2C(=O)OCC)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2ccccc2C(=O)OCC)C2O[C@@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2ccccc2C(=O)OCC)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C33H36N6O6.2C30H32N6O7/c1-3-34-33(41)38-30-27-31(36-19-35-30)39(20-37-27)25-16-23(18-42-17-22-12-8-9-13-24(22)32(40)43-4-2)28-29(25)45-26(44-28)15-14-21-10-6-5-7-11-21;2*1-3-31-30(38)35-25-22-26(33-16-32-25)36(17-34-22)27-24-23(42-29(43-24)18-10-6-5-7-11-18)21(41-27)15-39-14-19-12-8-9-13-20(19)28(37)40-4-2/h5-15,19-20,23,25-26,28-29H,3-4,16-18H2,1-2H3,(H2,34,35,36,38,41);2*5-13,16-17,21,23-24,27,29H,3-4,14-15H2,1-2H3,(H2,31,32,33,35,38)/b15-14+;;/t23?,25?,26-,28?,29?;2*21?,23?,24?,27?,29-/m010/s1
• InChIKey: GQAMGMGRRPGOTA-RZGUJWFUSA-N
• XLogP: 12.23
• TPSA: 434.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.93
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate (CID 158331212) is ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate.

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

The canonical SMILES for ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate is CCNC(=O)Nc1ncnc2c1ncn2C1CC(COCc2ccccc2C(=O)OCC)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2ccccc2C(=O)OCC)C2O[C@@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2ccccc2C(=O)OCC)C2O[C@H](c3ccccc3)OC21.

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

The InChIKey is GQAMGMGRRPGOTA-RZGUJWFUSA-N. The full InChI is InChI=1S/C33H36N6O6.2C30H32N6O7/c1-3-34-33(41)38-30-27-31(36-19-35-30)39(20-37-27)25-16-23(18-42-17-22-12-8-9-13-24(22)32(40)43-4-2)28-29(25)45-26(44-28)15-14-21-10-6-5-7-11-21;2*1-3-31-30(38)35-25-22-26(33-16-32-25)36(17-34-22)27-24-23(42-29(43-24)18-10-6-5-7-11-18)21(41-27)15-39-14-19-12-8-9-13-20(19)28(37)40-4-2/h5-15,19-20,23,25-26,28-29H,3-4,16-18H2,1-2H3,(H2,34,35,36,38,41);2*5-13,16-17,21,23-24,27,29H,3-4,14-15H2,1-2H3,(H2,31,32,33,35,38)/b15-14+;;/t23?,25?,26-,28?,29?;2*21?,23?,24?,27?,29-/m010/s1.

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

ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate has a molecular weight of 1789.93 g/mol, XLogP of 12.23, 31 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxymethyl]benzoate is sourced from PubChem (CID 158331212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).