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

C22H25N7O7 — CID 91433594

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

2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 91433594) has the molecular formula C22H25N7O7 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 91433594
• Molecular Formula: C22H25N7O7
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.18
• IUPAC Name: 2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-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(CC)OC21
• InChI: InChI=1S/C22H25N7O7/c1-3-13-35-15-12(8-33-19-11(21(30)31)6-5-7-24-19)34-20(16(15)36-13)29-10-27-14-17(25-9-26-18(14)29)28-22(32)23-4-2/h5-7,9-10,12-13,15-16,20H,3-4,8H2,1-2H3,(H,30,31)(H2,23,25,26,28,32)
• InChIKey: VLLHTFHULMEFGQ-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 91433594) is 2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-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-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-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(CC)OC21.

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

The InChIKey is VLLHTFHULMEFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O7/c1-3-13-35-15-12(8-33-19-11(21(30)31)6-5-7-24-19)34-20(16(15)36-13)29-10-27-14-17(25-9-26-18(14)29)28-22(32)23-4-2/h5-7,9-10,12-13,15-16,20H,3-4,8H2,1-2H3,(H,30,31)(H2,23,25,26,28,32).

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

2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 499.48 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 91433594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).