2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid

C28H26N6O7 — CID 59720340

About 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid

2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid (PubChem CID 59720340) has the molecular formula C28H26N6O7 and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid
• PubChem CID: 59720340
• Molecular Formula: C28H26N6O7
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.19
• IUPAC Name: 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(Oc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
• InChI: InChI=1S/C28H26N6O7/c1-2-29-28(37)33-23-20-24(31-14-30-23)34(15-32-20)25-21-22(40-19(39-21)13-12-16-8-4-3-5-9-16)27(41-25)38-18-11-7-6-10-17(18)26(35)36/h3-15,19,21-22,25,27H,2H2,1H3,(H,35,36)(H2,29,30,31,33,37)/b13-12+/t19-,21?,22?,25?,27?/m1/s1
• InChIKey: VEGJXDRXVKCPDK-OTJCLBLUSA-N
• XLogP: 3.42
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid (CID 59720340) is 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid.

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

The canonical SMILES for 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(Oc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.

What is the InChIKey of 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid?

The InChIKey is VEGJXDRXVKCPDK-OTJCLBLUSA-N. The full InChI is InChI=1S/C28H26N6O7/c1-2-29-28(37)33-23-20-24(31-14-30-23)34(15-32-20)25-21-22(40-19(39-21)13-12-16-8-4-3-5-9-16)27(41-25)38-18-11-7-6-10-17(18)26(35)36/h3-15,19,21-22,25,27H,2H2,1H3,(H,35,36)(H2,29,30,31,33,37)/b13-12+/t19-,21?,22?,25?,27?/m1/s1.

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

2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid has a molecular weight of 558.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid is sourced from PubChem (CID 59720340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).