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

C24H25N7O7 — CID 59720343

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

(2S)-1-[(2S)-4-[6-(methylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59720343) has the molecular formula C24H25N7O7 and a molecular weight of 523.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-[6-(methylcarbamoylamino)purin-9-yl]-2-phenyl-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-(methylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59720343
• Molecular Formula: C24H25N7O7
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.18
• IUPAC Name: (2S)-1-[(2S)-4-[6-(methylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)N2CCC[C@H]2C(=O)O)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C24H25N7O7/c1-25-24(35)29-18-14-19(27-10-26-18)31(11-28-14)21-17-15(37-23(38-17)12-6-3-2-4-7-12)16(36-21)20(32)30-9-5-8-13(30)22(33)34/h2-4,6-7,10-11,13,15-17,21,23H,5,8-9H2,1H3,(H,33,34)(H2,25,26,27,29,35)/t13-,15?,16?,17?,21?,23-/m0/s1
• InChIKey: UXEFEOBMXLTAPA-SOESCJDXSA-N
• XLogP: 1.03
• TPSA: 170.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-[6-(methylcarbamoylamino)purin-9-yl]-2-phenyl-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-(methylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid (CID 59720343) is (2S)-1-[(2S)-4-[6-(methylcarbamoylamino)purin-9-yl]-2-phenyl-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-(methylcarbamoylamino)purin-9-yl]-2-phenyl-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-(methylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid is CNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)N2CCC[C@H]2C(=O)O)C2O[C@H](c3ccccc3)OC21.

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

The InChIKey is UXEFEOBMXLTAPA-SOESCJDXSA-N. The full InChI is InChI=1S/C24H25N7O7/c1-25-24(35)29-18-14-19(27-10-26-18)31(11-28-14)21-17-15(37-23(38-17)12-6-3-2-4-7-12)16(36-21)20(32)30-9-5-8-13(30)22(33)34/h2-4,6-7,10-11,13,15-17,21,23H,5,8-9H2,1H3,(H,33,34)(H2,25,26,27,29,35)/t13-,15?,16?,17?,21?,23-/m0/s1.

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

(2S)-1-[(2S)-4-[6-(methylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 523.51 g/mol, XLogP of 1.03, 5 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-(methylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59720343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).