[5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium

C22H25Cl2N5O6P+ — CID 90738774

IUPAC[5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCCCC1OC(n2cnc3c(Oc4cc(Cl)ccc4Cl)nc(NC(=O)C(C)C)nc32)CC1O[P+](=O)O
InChIInChI=1S/C22H24Cl2N5O6P/c1-4-5-14-16(35-36(31)32)9-17(33-14)29-10-25-18-19(29)26-22(27-20(30)11(2)3)28-21(18)34-15-8-12(23)6-7-13(15)24/h6-8,10-11,14,16-17H,4-5,9H2,1-3H3,(H-,26,27,28,30,31,32)/p+1
InChIKeyLPMBUBMWRWEMII-UHFFFAOYSA-O
MW557.35 g/mol
LogP5.64
Rot. Bonds9

About [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium

[5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 90738774) has the molecular formula C22H25Cl2N5O6P+ and a molecular weight of 557.35 g/mol. Its IUPAC name is [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID90738774
Molecular FormulaC22H25Cl2N5O6P+
Molecular Weight557.35 g/mol
Exact Mass556.09
IUPAC Name[5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCCCC1OC(n2cnc3c(Oc4cc(Cl)ccc4Cl)nc(NC(=O)C(C)C)nc32)CC1O[P+](=O)O
InChIInChI=1S/C22H24Cl2N5O6P/c1-4-5-14-16(35-36(31)32)9-17(33-14)29-10-25-18-19(29)26-22(27-20(30)11(2)3)28-21(18)34-15-8-12(23)6-7-13(15)24/h6-8,10-11,14,16-17H,4-5,9H2,1-3H3,(H-,26,27,28,30,31,32)/p+1
InChIKeyLPMBUBMWRWEMII-UHFFFAOYSA-O
XLogP5.64
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.35
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate
CID 90249581
[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
CID 169173808
[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 169132159
N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide
CID 10673300
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
CID 10626822
2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide
CID 118606041
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate
CID 102072045
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
[(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
CID 10581218

Frequently Asked Questions

What is the IUPAC name of [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 90738774) is [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium is CCCC1OC(n2cnc3c(Oc4cc(Cl)ccc4Cl)nc(NC(=O)C(C)C)nc32)CC1O[P+](=O)O.
What is the InChIKey of [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is LPMBUBMWRWEMII-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24Cl2N5O6P/c1-4-5-14-16(35-36(31)32)9-17(33-14)29-10-25-18-19(29)26-22(27-20(30)11(2)3)28-21(18)34-15-8-12(23)6-7-13(15)24/h6-8,10-11,14,16-17H,4-5,9H2,1-3H3,(H-,26,27,28,30,31,32)/p+1.
What are the key properties of [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium?
[5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 557.35 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90738774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).