4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate

C26H26N7O3S- — CID 118464071

About 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate

4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate (PubChem CID 118464071) has the molecular formula C26H26N7O3S- and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate.

Molecular Properties

• Compound Name: 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate
• PubChem CID: 118464071
• Molecular Formula: C26H26N7O3S-
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.18
• IUPAC Name: 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate
• SMILES: Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)[O-])cc3)c(=O)n(CC3CCC3)c2n1
• InChI: InChI=1S/C26H27N7O3S/c1-15-21(22(18-7-8-18)30-14-29-15)23-28-12-20-25(32-23)33(13-17-3-2-4-17)26(34)24(31-20)27-11-16-5-9-19(10-6-16)37(35)36/h5-6,9-10,12,14,17-18H,2-4,7-8,11,13H2,1H3,(H,27,31)(H,35,36)/p-1
• InChIKey: AYQRCKRFDUGFML-UHFFFAOYSA-M
• XLogP: 3.48
• TPSA: 138.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate?

The IUPAC name of 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate (CID 118464071) is 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate.

What is the SMILES notation for 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate?

The canonical SMILES for 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)[O-])cc3)c(=O)n(CC3CCC3)c2n1.

What is the InChIKey of 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate?

The InChIKey is AYQRCKRFDUGFML-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N7O3S/c1-15-21(22(18-7-8-18)30-14-29-15)23-28-12-20-25(32-23)33(13-17-3-2-4-17)26(34)24(31-20)27-11-16-5-9-19(10-6-16)37(35)36/h5-6,9-10,12,14,17-18H,2-4,7-8,11,13H2,1H3,(H,27,31)(H,35,36)/p-1.

What are the key properties of 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate?

4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate has a molecular weight of 516.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate is sourced from PubChem (CID 118464071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).