azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium

C42H51F2N12O9P2S2+3 — CID 167571698

IUPACazane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium
SMILESC.C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O[P+](=O)S.N.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)S)[C@@H]1F)c1ccccc1.c1cc[nH+]cc1
InChIInChI=1S/C18H17FN5O4PS.C17H15FN5O5PS.C5H5N.2CH4.H3N/c1-2-11-14(28-29(26)30)12(19)18(27-11)24-9-22-13-15(20-8-21-16(13)24)23-17(25)10-6-4-3-5-7-10;18-11-13(28-29(26)30)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9;1-2-4-6-5-3-1;;;/h3-9,11-12,14,18H,2H2,1H3,(H-,20,21,23,25,26,30);1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,30);1-5H;2*1H4;1H3/p+3/t11-,12+,14-,18-;10-,11+,13-,17-;;;;/m11..../s1
InChIKeyPVQROSXJAGXOOG-ISBJSOLESA-Q
MW1032.02 g/mol
LogP7.91
Rot. Bonds12

About azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium

azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium (PubChem CID 167571698) has the molecular formula C42H51F2N12O9P2S2+3 and a molecular weight of 1032.02 g/mol. Its IUPAC name is azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium.

Molecular Properties

Compound Nameazane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium
PubChem CID167571698
Molecular FormulaC42H51F2N12O9P2S2+3
Molecular Weight1032.02 g/mol
Exact Mass1031.28
IUPAC Nameazane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium
SMILESC.C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O[P+](=O)S.N.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)S)[C@@H]1F)c1ccccc1.c1cc[nH+]cc1
InChIInChI=1S/C18H17FN5O4PS.C17H15FN5O5PS.C5H5N.2CH4.H3N/c1-2-11-14(28-29(26)30)12(19)18(27-11)24-9-22-13-15(20-8-21-16(13)24)23-17(25)10-6-4-3-5-7-10;18-11-13(28-29(26)30)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9;1-2-4-6-5-3-1;;;/h3-9,11-12,14,18H,2H2,1H3,(H-,20,21,23,25,26,30);1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,30);1-5H;2*1H4;1H3/p+3/t11-,12+,14-,18-;10-,11+,13-,17-;;;;/m11..../s1
InChIKeyPVQROSXJAGXOOG-ISBJSOLESA-Q
XLogP7.91
TPSA285.83 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001032.02
LogP ≤ 57.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium with MolForge

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Related Compounds

[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158195397
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
[(2R,3R,4R,5R)-4-fluoro-5-[6-[4-[[9-[(3R,4R)-3-fluoro-5-(hydroxymethyl)-4-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 155139146
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R,5R)-4-fluoro-5-[6-[[(E)-4-[[9-[(3R,5R)-3-fluoro-5-(hydroxymethyl)-4-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 155139223

Frequently Asked Questions

What is the IUPAC name of azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium?
The IUPAC name of azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium (CID 167571698) is azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium.
What is the SMILES notation for azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium?
The canonical SMILES for azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium is C.C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O[P+](=O)S.N.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)S)[C@@H]1F)c1ccccc1.c1cc[nH+]cc1.
What is the InChIKey of azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium?
The InChIKey is PVQROSXJAGXOOG-ISBJSOLESA-Q. The full InChI is InChI=1S/C18H17FN5O4PS.C17H15FN5O5PS.C5H5N.2CH4.H3N/c1-2-11-14(28-29(26)30)12(19)18(27-11)24-9-22-13-15(20-8-21-16(13)24)23-17(25)10-6-4-3-5-7-10;18-11-13(28-29(26)30)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9;1-2-4-6-5-3-1;;;/h3-9,11-12,14,18H,2H2,1H3,(H-,20,21,23,25,26,30);1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,30);1-5H;2*1H4;1H3/p+3/t11-,12+,14-,18-;10-,11+,13-,17-;;;;/m11..../s1.
What are the key properties of azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium?
azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium has a molecular weight of 1032.02 g/mol, XLogP of 7.91, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium is sourced from PubChem (CID 167571698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).