2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium

C26H29IrN7O10 — CID 153365640

IUPAC2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium
SMILESCOO.O=C(Cn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(OCCc3ccc([N+](=O)[O-])cc3)nc21)NCCO.[Ir]
InChIInChI=1S/C25H25N7O8.CH4O2.Ir/c33-12-11-26-21(34)15-30-16-27-22-23(30)28-25(40-14-10-18-3-7-20(8-4-18)32(37)38)29-24(22)39-13-9-17-1-5-19(6-2-17)31(35)36;1-3-2;/h1-8,16,33H,9-15H2,(H,26,34);2H,1H3;
InChIKeyBFQXHTPXJZIKQE-UHFFFAOYSA-N
MW791.77 g/mol
LogP2.10
Rot. Bonds14

About 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium

2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium (PubChem CID 153365640) has the molecular formula C26H29IrN7O10 and a molecular weight of 791.77 g/mol. Its IUPAC name is 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium.

Molecular Properties

Compound Name2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium
PubChem CID153365640
Molecular FormulaC26H29IrN7O10
Molecular Weight791.77 g/mol
Exact Mass792.16
IUPAC Name2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium
SMILESCOO.O=C(Cn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(OCCc3ccc([N+](=O)[O-])cc3)nc21)NCCO.[Ir]
InChIInChI=1S/C25H25N7O8.CH4O2.Ir/c33-12-11-26-21(34)15-30-16-27-22-23(30)28-25(40-14-10-18-3-7-20(8-4-18)32(37)38)29-24(22)39-13-9-17-1-5-19(6-2-17)31(35)36;1-3-2;/h1-8,16,33H,9-15H2,(H,26,34);2H,1H3;
InChIKeyBFQXHTPXJZIKQE-UHFFFAOYSA-N
XLogP2.10
TPSA227.13 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.77
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine
CID 160602471
2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine
CID 58818821
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 59080300
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate
CID 177245730
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 121119206
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
CID 136711696
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
(2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol
CID 142523221
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41493030

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium?
The IUPAC name of 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium (CID 153365640) is 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium.
What is the SMILES notation for 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium?
The canonical SMILES for 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium is COO.O=C(Cn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(OCCc3ccc([N+](=O)[O-])cc3)nc21)NCCO.[Ir].
What is the InChIKey of 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium?
The InChIKey is BFQXHTPXJZIKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O8.CH4O2.Ir/c33-12-11-26-21(34)15-30-16-27-22-23(30)28-25(40-14-10-18-3-7-20(8-4-18)32(37)38)29-24(22)39-13-9-17-1-5-19(6-2-17)31(35)36;1-3-2;/h1-8,16,33H,9-15H2,(H,26,34);2H,1H3;.
What are the key properties of 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium?
2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium has a molecular weight of 791.77 g/mol, XLogP of 2.10, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium is sourced from PubChem (CID 153365640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).