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

C28H29N7O7 — CID 11169126

About 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-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-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 11169126) has the molecular formula C28H29N7O7 and a molecular weight of 575.58 g/mol. Its IUPAC name is 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-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-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 11169126
• Molecular Formula: C28H29N7O7
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.21
• IUPAC Name: 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-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(CCc3ccccc3)OC21
• InChI: InChI=1S/C28H29N7O7/c1-2-29-28(38)34-23-20-24(32-14-31-23)35(15-33-20)26-22-21(41-19(42-22)11-10-16-7-4-3-5-8-16)18(40-26)13-39-25-17(27(36)37)9-6-12-30-25/h3-9,12,14-15,18-19,21-22,26H,2,10-11,13H2,1H3,(H,36,37)(H2,29,31,32,34,38)
• InChIKey: FPCBFBGCDYZLFK-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	2.78
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-(2-phenylethyl)-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-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 11169126) is 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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(CCc3ccccc3)OC21.

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

The InChIKey is FPCBFBGCDYZLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O7/c1-2-29-28(38)34-23-20-24(32-14-31-23)35(15-33-20)26-22-21(41-19(42-22)11-10-16-7-4-3-5-8-16)18(40-26)13-39-25-17(27(36)37)9-6-12-30-25/h3-9,12,14-15,18-19,21-22,26H,2,10-11,13H2,1H3,(H,36,37)(H2,29,31,32,34,38).

What are the key properties of 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-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-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 575.58 g/mol, XLogP of 2.78, 10 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-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 11169126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).