2-[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]methoxy]propan-2-yl]benzoic acid

C32H34N6O7 — CID 11962345

About 2-[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]methoxy]propan-2-yl]benzoic acid

2-[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]methoxy]propan-2-yl]benzoic acid (PubChem CID 11962345) has the molecular formula C32H34N6O7 and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[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]methoxy]propan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[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]methoxy]propan-2-yl]benzoic acid
• PubChem CID: 11962345
• Molecular Formula: C32H34N6O7
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[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]methoxy]propan-2-yl]benzoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(COC(C)(C)c2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
• InChI: InChI=1S/C32H34N6O7/c1-4-33-31(41)37-27-24-28(35-17-34-27)38(18-36-24)29-26-25(44-23(45-26)15-14-19-10-6-5-7-11-19)22(43-29)16-42-32(2,3)21-13-9-8-12-20(21)30(39)40/h5-15,17-18,22-23,25-26,29H,4,16H2,1-3H3,(H,39,40)(H2,33,34,35,37,41)/b15-14+/t22?,23-,25?,26?,29?/m0/s1
• InChIKey: FZDGBOQSAMKXJC-UDPZYZOCSA-N
• XLogP: 4.34
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[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]methoxy]propan-2-yl]benzoic acid?

The IUPAC name of 2-[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]methoxy]propan-2-yl]benzoic acid (CID 11962345) is 2-[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]methoxy]propan-2-yl]benzoic acid.

What is the SMILES notation for 2-[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]methoxy]propan-2-yl]benzoic acid?

The canonical SMILES for 2-[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]methoxy]propan-2-yl]benzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COC(C)(C)c2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.

What is the InChIKey of 2-[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]methoxy]propan-2-yl]benzoic acid?

The InChIKey is FZDGBOQSAMKXJC-UDPZYZOCSA-N. The full InChI is InChI=1S/C32H34N6O7/c1-4-33-31(41)37-27-24-28(35-17-34-27)38(18-36-24)29-26-25(44-23(45-26)15-14-19-10-6-5-7-11-19)22(43-29)16-42-32(2,3)21-13-9-8-12-20(21)30(39)40/h5-15,17-18,22-23,25-26,29H,4,16H2,1-3H3,(H,39,40)(H2,33,34,35,37,41)/b15-14+/t22?,23-,25?,26?,29?/m0/s1.

What are the key properties of 2-[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]methoxy]propan-2-yl]benzoic acid?

2-[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]methoxy]propan-2-yl]benzoic acid has a molecular weight of 614.66 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]methoxy]propan-2-yl]benzoic acid is sourced from PubChem (CID 11962345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).