[(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium

C27H33FN10O9P2S2+2 — CID 166841366

IUPAC[(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESC[C@@H]1O[C@H]2[C@H](n3cnc4c(NC/C=C/CNc5ncnc6c5ncn6[C@@]5(CF)C[C@H](O[P+](=O)S)[C@@H](CO)O5)ncnc43)O[C@]1(CO)[C@H]2O[P+](=O)S
InChIInChI=1S/C27H31FN10O9P2S2/c1-14-27(9-40)20(47-49(42)51)19(43-14)25(45-27)37-12-35-17-21(31-10-33-23(17)37)29-4-2-3-5-30-22-18-24(34-11-32-22)38(13-36-18)26(8-28)6-15(46-48(41)50)16(7-39)44-26/h2-3,10-16,19-20,25,39-40H,4-9H2,1H3,(H2-2,29,30,31,32,33,34,41,42,50,51)/p+2/b3-2+/t14-,15-,16+,19+,20-,25+,26-,27-/m0/s1
InChIKeyZLMNCAVNGNMMRZ-LMIJOASESA-P
MW786.70 g/mol
LogP2.44
Rot. Bonds15

About [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 166841366) has the molecular formula C27H33FN10O9P2S2+2 and a molecular weight of 786.70 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
PubChem CID166841366
Molecular FormulaC27H33FN10O9P2S2+2
Molecular Weight786.70 g/mol
Exact Mass786.13
IUPAC Name[(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESC[C@@H]1O[C@H]2[C@H](n3cnc4c(NC/C=C/CNc5ncnc6c5ncn6[C@@]5(CF)C[C@H](O[P+](=O)S)[C@@H](CO)O5)ncnc43)O[C@]1(CO)[C@H]2O[P+](=O)S
InChIInChI=1S/C27H31FN10O9P2S2/c1-14-27(9-40)20(47-49(42)51)19(43-14)25(45-27)37-12-35-17-21(31-10-33-23(17)37)29-4-2-3-5-30-22-18-24(34-11-32-22)38(13-36-18)26(8-28)6-15(46-48(41)50)16(7-39)44-26/h2-3,10-16,19-20,25,39-40H,4-9H2,1H3,(H2-2,29,30,31,32,33,34,41,42,50,51)/p+2/b3-2+/t14-,15-,16+,19+,20-,25+,26-,27-/m0/s1
InChIKeyZLMNCAVNGNMMRZ-LMIJOASESA-P
XLogP2.44
TPSA232.01 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.70
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[6-[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enoxy]purin-9-yl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 138506464
[(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
[(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 166841375
[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 167072674
[5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 163843565
[(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
[(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 166730120
[(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 144829065
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
CID 7059623
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 166841366) is [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium is C[C@@H]1O[C@H]2[C@H](n3cnc4c(NC/C=C/CNc5ncnc6c5ncn6[C@@]5(CF)C[C@H](O[P+](=O)S)[C@@H](CO)O5)ncnc43)O[C@]1(CO)[C@H]2O[P+](=O)S.
What is the InChIKey of [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is ZLMNCAVNGNMMRZ-LMIJOASESA-P. The full InChI is InChI=1S/C27H31FN10O9P2S2/c1-14-27(9-40)20(47-49(42)51)19(43-14)25(45-27)37-12-35-17-21(31-10-33-23(17)37)29-4-2-3-5-30-22-18-24(34-11-32-22)38(13-36-18)26(8-28)6-15(46-48(41)50)16(7-39)44-26/h2-3,10-16,19-20,25,39-40H,4-9H2,1H3,(H2-2,29,30,31,32,33,34,41,42,50,51)/p+2/b3-2+/t14-,15-,16+,19+,20-,25+,26-,27-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
[(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 786.70 g/mol, XLogP of 2.44, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 166841366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).