8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride

C19H23ClN6O3 — CID 120749537

About 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride

8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride (PubChem CID 120749537) has the molecular formula C19H23ClN6O3 and a molecular weight of 418.89 g/mol. Its IUPAC name is 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride
• PubChem CID: 120749537
• Molecular Formula: C19H23ClN6O3
• Molecular Weight: 418.89 g/mol
• Exact Mass: 418.15
• IUPAC Name: 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride
• SMILES: Cl.Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)nc21
• InChI: InChI=1S/C19H22N6O3.ClH/c1-24-17-16(18(27)23-19(24)28)21-14(22-17)7-8-15(26)25-9-12(13(20)10-25)11-5-3-2-4-6-11;/h2-6,12-13H,7-10,20H2,1H3,(H,21,22)(H,23,27,28);1H/t12-,13+;/m0./s1
• InChIKey: IMISDHQRSPKEAJ-JHEYCYPBSA-N
• XLogP: 0.26
• TPSA: 129.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.89
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride?

The IUPAC name of 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride (CID 120749537) is 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride.

What is the SMILES notation for 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride?

The canonical SMILES for 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)nc21.

What is the InChIKey of 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride?

The InChIKey is IMISDHQRSPKEAJ-JHEYCYPBSA-N. The full InChI is InChI=1S/C19H22N6O3.ClH/c1-24-17-16(18(27)23-19(24)28)21-14(22-17)7-8-15(26)25-9-12(13(20)10-25)11-5-3-2-4-6-11;/h2-6,12-13H,7-10,20H2,1H3,(H,21,22)(H,23,27,28);1H/t12-,13+;/m0./s1.

What are the key properties of 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride?

8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride has a molecular weight of 418.89 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride is sourced from PubChem (CID 120749537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).