[9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium

C12H10F2IrN5O2- — CID 169190543

IUPAC[9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium
SMILESC#CC1(CO)CC(F)C(n2cnc3c([NH-])nc(F)nc32)O1.[Ir]
InChIInChI=1S/C12H10F2N5O2.Ir/c1-2-12(4-20)3-6(13)10(21-12)19-5-16-7-8(15)17-11(14)18-9(7)19;/h1,5-6,10,20H,3-4H2,(H-,15,17,18);/q-1;
InChIKeyHEFNDCUOKJNXBC-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.27
Rot. Bonds2

About [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium

[9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium (PubChem CID 169190543) has the molecular formula C12H10F2IrN5O2- and a molecular weight of 486.46 g/mol. Its IUPAC name is [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium.

Molecular Properties

Compound Name[9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium
PubChem CID169190543
Molecular FormulaC12H10F2IrN5O2-
Molecular Weight486.46 g/mol
Exact Mass487.04
IUPAC Name[9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium
SMILESC#CC1(CO)CC(F)C(n2cnc3c([NH-])nc(F)nc32)O1.[Ir]
InChIInChI=1S/C12H10F2N5O2.Ir/c1-2-12(4-20)3-6(13)10(21-12)19-5-16-7-8(15)17-11(14)18-9(7)19;/h1,5-6,10,20H,3-4H2,(H-,15,17,18);/q-1;
InChIKeyHEFNDCUOKJNXBC-UHFFFAOYSA-N
XLogP1.27
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
CID 138678544
(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 176809375
[(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethynyl-2H-furan-5-yl]methanol
CID 6483435
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 24763960
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid
CID 166551463
propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
CID 155596836
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol
CID 144766812
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207

Frequently Asked Questions

What is the IUPAC name of [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium?
The IUPAC name of [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium (CID 169190543) is [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium.
What is the SMILES notation for [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium?
The canonical SMILES for [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium is C#CC1(CO)CC(F)C(n2cnc3c([NH-])nc(F)nc32)O1.[Ir].
What is the InChIKey of [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium?
The InChIKey is HEFNDCUOKJNXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N5O2.Ir/c1-2-12(4-20)3-6(13)10(21-12)19-5-16-7-8(15)17-11(14)18-9(7)19;/h1,5-6,10,20H,3-4H2,(H-,15,17,18);/q-1;.
What are the key properties of [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium?
[9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium has a molecular weight of 486.46 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium is sourced from PubChem (CID 169190543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).