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

C24H21FN5O4Rh- — CID 163437744

IUPAC3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
SMILESO=[C-]N(O)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.[Rh]
InChIInChI=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;
InChIKeyFAKDSCHUBHKWPZ-UHFFFAOYSA-N
MW565.37 g/mol
LogP2.33
Rot. Bonds8

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 Name3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
PubChem CID163437744
Molecular FormulaC24H21FN5O4Rh-
Molecular Weight565.37 g/mol
Exact Mass565.06
IUPAC Name3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
SMILESO=[C-]N(O)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.[Rh]
InChIInChI=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;
InChIKeyFAKDSCHUBHKWPZ-UHFFFAOYSA-N
XLogP2.33
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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).