2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

C26H25N7O7 — CID 11307327

About 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 11307327) has the molecular formula C26H25N7O7 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 11307327
• Molecular Formula: C26H25N7O7
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3)OC21
• InChI: InChI=1S/C26H25N7O7/c1-2-27-26(36)32-20-17-21(30-12-29-20)33(13-31-17)23-19-18(39-25(40-19)14-7-4-3-5-8-14)16(38-23)11-37-22-15(24(34)35)9-6-10-28-22/h3-10,12-13,16,18-19,23,25H,2,11H2,1H3,(H,34,35)(H2,27,29,30,32,36)
• InChIKey: VWOXXJRREKSNJZ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 11307327) is 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3)OC21.

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

The InChIKey is VWOXXJRREKSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O7/c1-2-27-26(36)32-20-17-21(30-12-29-20)33(13-31-17)23-19-18(39-25(40-19)14-7-4-3-5-8-14)16(38-23)11-37-22-15(24(34)35)9-6-10-28-22/h3-10,12-13,16,18-19,23,25H,2,11H2,1H3,(H,34,35)(H2,27,29,30,32,36).

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

2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 547.53 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 11307327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).