1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide

C55H58IN10O7- — CID 167539001

About 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide

1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide (PubChem CID 167539001) has the molecular formula C55H58IN10O7- and a molecular weight of 1098.04 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide
• PubChem CID: 167539001
• Molecular Formula: C55H58IN10O7-
• Molecular Weight: 1098.04 g/mol
• Exact Mass: 1097.35
• IUPAC Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide
• SMILES: O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1.O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1.[I-]
• InChI: InChI=1S/C30H33N5O4.C25H25N5O3.HI/c36-19-23-6-4-21(5-7-23)17-25(37)18-22-8-10-24(11-9-22)28-32-29-27(30(33-28)34-12-15-38-16-13-34)35(20-31-29)26-3-1-2-14-39-26;31-15-19-3-1-17(2-4-19)13-21(32)14-18-5-7-20(8-6-18)23-28-24-22(26-16-27-24)25(29-23)30-9-11-33-12-10-30;/h4-11,20,26,36H,1-3,12-19H2;1-8,16,31H,9-15H2,(H,26,27,28,29);1H/p-1
• InChIKey: MWWUUCAETDGLSN-UHFFFAOYSA-M
• XLogP: 3.58
• TPSA: 206.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.04
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide?

The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide (CID 167539001) is 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide.

What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide?

The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide is O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1.O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1.[I-].

What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide?

The InChIKey is MWWUUCAETDGLSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N5O4.C25H25N5O3.HI/c36-19-23-6-4-21(5-7-23)17-25(37)18-22-8-10-24(11-9-22)28-32-29-27(30(33-28)34-12-15-38-16-13-34)35(20-31-29)26-3-1-2-14-39-26;31-15-19-3-1-17(2-4-19)13-21(32)14-18-5-7-20(8-6-18)23-28-24-22(26-16-27-24)25(29-23)30-9-11-33-12-10-30;/h4-11,20,26,36H,1-3,12-19H2;1-8,16,31H,9-15H2,(H,26,27,28,29);1H/p-1.

What are the key properties of 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide?

1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide has a molecular weight of 1098.04 g/mol, XLogP of 3.58, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide is sourced from PubChem (CID 167539001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).