3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium

C24H21FN5O4Rh- — CID 163437744

About 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium

3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium (PubChem CID 163437744) has the molecular formula C24H21FN5O4Rh- and a molecular weight of 565.37 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
• PubChem CID: 163437744
• Molecular Formula: C24H21FN5O4Rh-
• Molecular Weight: 565.37 g/mol
• Exact Mass: 565.06
• IUPAC Name: 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
• SMILES: O=[C-]N(O)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.[Rh]
• InChI: InChI=1S/C24H21FN5O4.Rh/c25-19-4-2-1-3-17(19)13-29-23(32)21-22(28(24(29)33)12-16-5-6-16)27-20(26-21)11-15-7-9-18(10-8-15)30(34)14-31;/h1-4,7-10,16,34H,5-6,11-13H2,(H,26,27);/q-1
• InChIKey: FAKDSCHUBHKWPZ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 113.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.37
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium?

The IUPAC name of 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium (CID 163437744) is 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium.

What is the SMILES notation for 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium?

The canonical SMILES for 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium is O=[C-]N(O)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.[Rh].

What is the InChIKey of 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium?

The InChIKey is FAKDSCHUBHKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN5O4.Rh/c25-19-4-2-1-3-17(19)13-29-23(32)21-22(28(24(29)33)12-16-5-6-16)27-20(26-21)11-15-7-9-18(10-8-15)30(34)14-31;/h1-4,7-10,16,34H,5-6,11-13H2,(H,26,27);/q-1;.

What are the key properties of 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium?

3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium has a molecular weight of 565.37 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium is sourced from PubChem (CID 163437744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).