[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium

C15H22IrN5O3- — CID 167508913

IUPAC[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium
SMILESCC.CC1(C)OC2COC(n3cnc4c([NH-])ncnc43)CC2O1.[Ir]
InChIInChI=1S/C13H16N5O3.C2H6.Ir/c1-13(2)20-7-3-9(19-4-8(7)21-13)18-6-17-10-11(14)15-5-16-12(10)18;1-2;/h5-9H,3-4H2,1-2H3,(H-,14,15,16);1-2H3;/q-1;;
InChIKeyVXODQCBDKOJPOM-UHFFFAOYSA-N
MW512.59 g/mol
LogP2.97
Rot. Bonds1

About [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium

[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium (PubChem CID 167508913) has the molecular formula C15H22IrN5O3- and a molecular weight of 512.59 g/mol. Its IUPAC name is [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium.

Molecular Properties

Compound Name[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium
PubChem CID167508913
Molecular FormulaC15H22IrN5O3-
Molecular Weight512.59 g/mol
Exact Mass513.14
IUPAC Name[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium
SMILESCC.CC1(C)OC2COC(n3cnc4c([NH-])ncnc43)CC2O1.[Ir]
InChIInChI=1S/C13H16N5O3.C2H6.Ir/c1-13(2)20-7-3-9(19-4-8(7)21-13)18-6-17-10-11(14)15-5-16-12(10)18;1-2;/h5-9H,3-4H2,1-2H3,(H-,14,15,16);1-2H3;/q-1;;
InChIKeyVXODQCBDKOJPOM-UHFFFAOYSA-N
XLogP2.97
TPSA95.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium with MolForge

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Related Compounds

[[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol
CID 167504346
9-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 173172283
9-[(4aS,7R,8aR)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-amine
CID 102516834
(2R,3S,4S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4-diol
CID 46181793
(2S,3aR,6R,6aS)-2-(6-methylpurin-9-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-ol
CID 163826997
9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine
CID 87510622
9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 10690980
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
[(2S,3R,5R)-3-amino-5-(6-methylpurin-9-yl)oxolan-2-yl]methanol
CID 58834008
9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine
CID 140822398
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-2-yl]methanol
CID 18650236
6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
CID 58940538

Frequently Asked Questions

What is the IUPAC name of [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium?
The IUPAC name of [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium (CID 167508913) is [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium.
What is the SMILES notation for [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium?
The canonical SMILES for [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium is CC.CC1(C)OC2COC(n3cnc4c([NH-])ncnc43)CC2O1.[Ir].
What is the InChIKey of [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium?
The InChIKey is VXODQCBDKOJPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N5O3.C2H6.Ir/c1-13(2)20-7-3-9(19-4-8(7)21-13)18-6-17-10-11(14)15-5-16-12(10)18;1-2;/h5-9H,3-4H2,1-2H3,(H-,14,15,16);1-2H3;/q-1;;.
What are the key properties of [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium?
[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium has a molecular weight of 512.59 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium is sourced from PubChem (CID 167508913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).