(2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid

C27H29N7O7 — CID 91197341

About (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91197341) has the molecular formula C27H29N7O7 and a molecular weight of 563.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 91197341
• Molecular Formula: C27H29N7O7
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.21
• IUPAC Name: (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)N2CCC[C@H]2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21
• InChI: InChI=1S/C27H29N7O7/c1-2-28-27(38)32-22-18-23(30-13-29-22)34(14-31-18)25-21-19(39-17(40-21)11-10-15-7-4-3-5-8-15)20(41-25)24(35)33-12-6-9-16(33)26(36)37/h3-5,7-8,10-11,13-14,16-17,19-21,25H,2,6,9,12H2,1H3,(H,36,37)(H2,28,29,30,32,38)/t16-,17-,19?,20?,21?,25?/m0/s1
• InChIKey: JRENORGAJOIYJB-SUMQHHKZSA-N
• XLogP: 1.76
• TPSA: 170.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid (CID 91197341) is (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)N2CCC[C@H]2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21.

What is the InChIKey of (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is JRENORGAJOIYJB-SUMQHHKZSA-N. The full InChI is InChI=1S/C27H29N7O7/c1-2-28-27(38)32-22-18-23(30-13-29-22)34(14-31-18)25-21-19(39-17(40-21)11-10-15-7-4-3-5-8-15)20(41-25)24(35)33-12-6-9-16(33)26(36)37/h3-5,7-8,10-11,13-14,16-17,19-21,25H,2,6,9,12H2,1H3,(H,36,37)(H2,28,29,30,32,38)/t16-,17-,19?,20?,21?,25?/m0/s1.

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

(2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 563.57 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91197341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).