7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)

C26H33N7O8 — CID 57350432

About 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)

7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid) (PubChem CID 57350432) has the molecular formula C26H33N7O8 and a molecular weight of 571.59 g/mol. Its IUPAC name is 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid).

Molecular Properties

• Compound Name: 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)
• PubChem CID: 57350432
• Molecular Formula: C26H33N7O8
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.24
• IUPAC Name: 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)
• SMILES: CCN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1.O=C(O)c1cccnc1
• InChI: InChI=1S/C14H23N5O4.2C6H5NO2/c1-4-18(5-6-20)7-10(21)8-19-9-15-12-11(19)13(22)17(3)14(23)16(12)2;2*8-6(9)5-2-1-3-7-4-5/h9-10,20-21H,4-8H2,1-3H3;2*1-4H,(H,8,9)
• InChIKey: DZFRMPOHQIKRBU-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 205.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)?

The IUPAC name of 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid) (CID 57350432) is 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid).

What is the SMILES notation for 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)?

The canonical SMILES for 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid) is CCN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1.O=C(O)c1cccnc1.

What is the InChIKey of 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)?

The InChIKey is DZFRMPOHQIKRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4.2C6H5NO2/c1-4-18(5-6-20)7-10(21)8-19-9-15-12-11(19)13(22)17(3)14(23)16(12)2;2*8-6(9)5-2-1-3-7-4-5/h9-10,20-21H,4-8H2,1-3H3;2*1-4H,(H,8,9).

What are the key properties of 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)?

7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid) has a molecular weight of 571.59 g/mol, XLogP of -0.33, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid) is sourced from PubChem (CID 57350432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).