2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid

C30H30N6O8 — CID 91198678

About 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid

2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid (PubChem CID 91198678) has the molecular formula C30H30N6O8 and a molecular weight of 602.60 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid
• PubChem CID: 91198678
• Molecular Formula: C30H30N6O8
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2c(OC)cccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21
• InChI: InChI=1S/C30H30N6O8/c1-3-31-30(39)35-26-22-27(33-15-32-26)36(16-34-22)28-25-24(43-21(44-25)13-12-17-8-5-4-6-9-17)20(42-28)14-41-23-18(29(37)38)10-7-11-19(23)40-2/h4-13,15-16,20-21,24-25,28H,3,14H2,1-2H3,(H,37,38)(H2,31,32,33,35,39)/t20?,21-,24?,25?,28?/m0/s1
• InChIKey: OTNMHCXDKPFAMV-PBEGZAHNSA-N
• XLogP: 3.47
• TPSA: 168.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid (CID 91198678) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid.

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

The canonical SMILES for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2c(OC)cccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21.

What is the InChIKey of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid?

The InChIKey is OTNMHCXDKPFAMV-PBEGZAHNSA-N. The full InChI is InChI=1S/C30H30N6O8/c1-3-31-30(39)35-26-22-27(33-15-32-26)36(16-34-22)28-25-24(43-21(44-25)13-12-17-8-5-4-6-9-17)20(42-28)14-41-23-18(29(37)38)10-7-11-19(23)40-2/h4-13,15-16,20-21,24-25,28H,3,14H2,1-2H3,(H,37,38)(H2,31,32,33,35,39)/t20?,21-,24?,25?,28?/m0/s1.

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

2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid has a molecular weight of 602.60 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 91198678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).