ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium

C12H20IrN5O3- — CID 169190538

IUPACethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium
SMILESCC.COC(CO)CCn1cnc2c(=O)[nH]c([NH-])nc21.[Ir]
InChIInChI=1S/C10H15N5O3.C2H6.Ir/c1-18-6(4-16)2-3-15-5-12-7-8(15)13-10(11)14-9(7)17;1-2;/h5-6,16H,2-4H2,1H3,(H3,11,13,14,17);1-2H3;/p-1
InChIKeyQSKDCLMKZULYKP-UHFFFAOYSA-M
MW474.54 g/mol
LogP1.22
Rot. Bonds5

About ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium

ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium (PubChem CID 169190538) has the molecular formula C12H20IrN5O3- and a molecular weight of 474.54 g/mol. Its IUPAC name is ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium.

Molecular Properties

Compound Nameethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium
PubChem CID169190538
Molecular FormulaC12H20IrN5O3-
Molecular Weight474.54 g/mol
Exact Mass475.12
IUPAC Nameethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium
SMILESCC.COC(CO)CCn1cnc2c(=O)[nH]c([NH-])nc21.[Ir]
InChIInChI=1S/C10H15N5O3.C2H6.Ir/c1-18-6(4-16)2-3-15-5-12-7-8(15)13-10(11)14-9(7)17;1-2;/h5-6,16H,2-4H2,1H3,(H3,11,13,14,17);1-2H3;/p-1
InChIKeyQSKDCLMKZULYKP-UHFFFAOYSA-M
XLogP1.22
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153344791
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
CID 135829676
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 140503718

Frequently Asked Questions

What is the IUPAC name of ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium?
The IUPAC name of ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium (CID 169190538) is ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium.
What is the SMILES notation for ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium?
The canonical SMILES for ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium is CC.COC(CO)CCn1cnc2c(=O)[nH]c([NH-])nc21.[Ir].
What is the InChIKey of ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium?
The InChIKey is QSKDCLMKZULYKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N5O3.C2H6.Ir/c1-18-6(4-16)2-3-15-5-12-7-8(15)13-10(11)14-9(7)17;1-2;/h5-6,16H,2-4H2,1H3,(H3,11,13,14,17);1-2H3;/p-1.
What are the key properties of ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium?
ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium has a molecular weight of 474.54 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium is sourced from PubChem (CID 169190538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).