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

C27H26N6O7 — CID 11341793

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

2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid (PubChem CID 11341793) has the molecular formula C27H26N6O7 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
• PubChem CID: 11341793
• Molecular Formula: C27H26N6O7
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
• SMILES: CC1(C)OC2C(COc3ccccc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1
• InChI: InChI=1S/C27H26N6O7/c1-27(2)39-20-18(12-37-17-11-7-6-10-16(17)25(34)35)38-24(21(20)40-27)33-14-30-19-22(28-13-29-23(19)33)32-26(36)31-15-8-4-3-5-9-15/h3-11,13-14,18,20-21,24H,12H2,1-2H3,(H,34,35)(H2,28,29,31,32,36)
• InChIKey: ZWXUGFKQSXTCHP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid (CID 11341793) is 2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid.

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

The canonical SMILES for 2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid is CC1(C)OC2C(COc3ccccc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.

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

The InChIKey is ZWXUGFKQSXTCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O7/c1-27(2)39-20-18(12-37-17-11-7-6-10-16(17)25(34)35)38-24(21(20)40-27)33-14-30-19-22(28-13-29-23(19)33)32-26(36)31-15-8-4-3-5-9-15/h3-11,13-14,18,20-21,24H,12H2,1-2H3,(H,34,35)(H2,28,29,31,32,36).

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

2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid has a molecular weight of 546.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid is sourced from PubChem (CID 11341793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).