1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid

C27H31N7O7 — CID 59658843

About 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid

1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59658843) has the molecular formula C27H31N7O7 and a molecular weight of 565.59 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59658843
• Molecular Formula: C27H31N7O7
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1(C)OC2C(CCC(=O)N3CCCC3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1
• InChI: InChI=1S/C27H31N7O7/c1-27(2)40-20-17(10-11-18(35)33-12-6-9-16(33)25(36)37)39-24(21(20)41-27)34-14-30-19-22(28-13-29-23(19)34)32-26(38)31-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17,20-21,24H,6,9-12H2,1-2H3,(H,36,37)(H2,28,29,31,32,38)
• InChIKey: DTYCTDFKVKIEAH-UHFFFAOYSA-N
• XLogP: 2.74
• 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	565.59
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid (CID 59658843) is 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid is CC1(C)OC2C(CCC(=O)N3CCCC3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.

What is the InChIKey of 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DTYCTDFKVKIEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O7/c1-27(2)40-20-17(10-11-18(35)33-12-6-9-16(33)25(36)37)39-24(21(20)41-27)34-14-30-19-22(28-13-29-23(19)34)32-26(38)31-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17,20-21,24H,6,9-12H2,1-2H3,(H,36,37)(H2,28,29,31,32,38).

What are the key properties of 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid?

1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 565.59 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59658843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).