8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate

C37H54N8O6S — CID 46829696

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate (PubChem CID 46829696) has the molecular formula C37H54N8O6S and a molecular weight of 738.96 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate
• PubChem CID: 46829696
• Molecular Formula: C37H54N8O6S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.39
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.CCCCCCCCCCCCOS(=O)(=O)O
• InChI: InChI=1S/C25H28N8O2.C12H26O4S/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;2-12H2,1H3,(H,13,14,15)/t17-;/m1./s1
• InChIKey: WEAWSAYRPCLNLY-UNTBIKODSA-N
• XLogP: 4.87
• TPSA: 180.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate?

The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate (CID 46829696) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate.

What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate?

The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.CCCCCCCCCCCCOS(=O)(=O)O.

What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate?

The InChIKey is WEAWSAYRPCLNLY-UNTBIKODSA-N. The full InChI is InChI=1S/C25H28N8O2.C12H26O4S/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;2-12H2,1H3,(H,13,14,15)/t17-;/m1./s1.

What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate?

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate has a molecular weight of 738.96 g/mol, XLogP of 4.87, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate is sourced from PubChem (CID 46829696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).