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

C32H33ClN6O7 — CID 91475268

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

ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate (PubChem CID 91475268) has the molecular formula C32H33ClN6O7 and a molecular weight of 649.10 g/mol. Its IUPAC name is ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate
• PubChem CID: 91475268
• Molecular Formula: C32H33ClN6O7
• Molecular Weight: 649.10 g/mol
• Exact Mass: 648.21
• IUPAC Name: ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2c(Cl)cccc2C(=O)OCC)C2O[C@H](C=Cc3ccccc3)OC21
• InChI: InChI=1S/C32H33ClN6O7/c1-3-34-32(41)38-28-25-29(36-17-35-28)39(18-37-25)30-27-26(45-24(46-27)14-13-19-9-6-5-7-10-19)23(44-30)16-42-15-21-20(31(40)43-4-2)11-8-12-22(21)33/h5-14,17-18,23-24,26-27,30H,3-4,15-16H2,1-2H3,(H2,34,35,36,38,41)/t23?,24-,26?,27?,30?/m0/s1
• InChIKey: HZCUACIBYLNFNK-FITXIGPMSA-N
• XLogP: 4.74
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.10
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate (CID 91475268) is ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate.

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

The canonical SMILES for ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2c(Cl)cccc2C(=O)OCC)C2O[C@H](C=Cc3ccccc3)OC21.

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

The InChIKey is HZCUACIBYLNFNK-FITXIGPMSA-N. The full InChI is InChI=1S/C32H33ClN6O7/c1-3-34-32(41)38-28-25-29(36-17-35-28)39(18-37-25)30-27-26(45-24(46-27)14-13-19-9-6-5-7-10-19)23(44-30)16-42-15-21-20(31(40)43-4-2)11-8-12-22(21)33/h5-14,17-18,23-24,26-27,30H,3-4,15-16H2,1-2H3,(H2,34,35,36,38,41)/t23?,24-,26?,27?,30?/m0/s1.

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

ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate has a molecular weight of 649.10 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate is sourced from PubChem (CID 91475268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).