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

C30H33N7O7 — CID 11353933

About 2-[[4-[6-(hexylcarbamoylamino)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-(hexylcarbamoylamino)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 11353933) has the molecular formula C30H33N7O7 and a molecular weight of 603.64 g/mol. Its IUPAC name is 2-[[4-[6-(hexylcarbamoylamino)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-(hexylcarbamoylamino)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: 11353933
• Molecular Formula: C30H33N7O7
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• SMILES: CCCCCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3)OC21
• InChI: InChI=1S/C30H33N7O7/c1-2-3-4-8-13-32-30(40)36-24-21-25(34-16-33-24)37(17-35-21)27-23-22(43-29(44-23)18-10-6-5-7-11-18)20(42-27)15-41-26-19(28(38)39)12-9-14-31-26/h5-7,9-12,14,16-17,20,22-23,27,29H,2-4,8,13,15H2,1H3,(H,38,39)(H2,32,33,34,36,40)
• InChIKey: MYBOEWSIEVCEPR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(hexylcarbamoylamino)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-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 11353933) is 2-[[4-[6-(hexylcarbamoylamino)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-(hexylcarbamoylamino)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-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is CCCCCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3)OC21.

What is the InChIKey of 2-[[4-[6-(hexylcarbamoylamino)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 MYBOEWSIEVCEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O7/c1-2-3-4-8-13-32-30(40)36-24-21-25(34-16-33-24)37(17-35-21)27-23-22(43-29(44-23)18-10-6-5-7-11-18)20(42-27)15-41-26-19(28(38)39)12-9-14-31-26/h5-7,9-12,14,16-17,20,22-23,27,29H,2-4,8,13,15H2,1H3,(H,38,39)(H2,32,33,34,36,40).

What are the key properties of 2-[[4-[6-(hexylcarbamoylamino)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-(hexylcarbamoylamino)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 603.64 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(hexylcarbamoylamino)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 11353933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).