[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C27H31F2N8O10P2S+ — CID 162198957

IUPAC[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESC=CCOc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](OP(C)(=S)OC[C@H]2O[C@@H](n3cnc4c(OCC=C)ncnc43)[C@H](F)[C@@H]2O[P+](=O)O)[C@H]1F
InChIInChI=1S/C27H30F2N8O10P2S/c1-4-6-41-24-18-22(30-10-32-24)36(12-34-18)26-16(28)20(46-48(39)40)15(45-26)9-43-49(3,50)47-21-14(8-38)44-27(17(21)29)37-13-35-19-23(37)31-11-33-25(19)42-7-5-2/h4-5,10-17,20-21,26-27,38H,1-2,6-9H2,3H3/p+1/t14-,15-,16-,17-,20-,21-,26-,27?,49?/m1/s1
InChIKeyXAVPLBBZNRCNNM-RUIWIICASA-O
MW759.60 g/mol
LogP2.64
Rot. Bonds16

About [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 162198957) has the molecular formula C27H31F2N8O10P2S+ and a molecular weight of 759.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID162198957
Molecular FormulaC27H31F2N8O10P2S+
Molecular Weight759.60 g/mol
Exact Mass759.13
IUPAC Name[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESC=CCOc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](OP(C)(=S)OC[C@H]2O[C@@H](n3cnc4c(OCC=C)ncnc43)[C@H](F)[C@@H]2O[P+](=O)O)[C@H]1F
InChIInChI=1S/C27H30F2N8O10P2S/c1-4-6-41-24-18-22(30-10-32-24)36(12-34-18)26-16(28)20(46-48(39)40)15(45-26)9-43-49(3,50)47-21-14(8-38)44-27(17(21)29)37-13-35-19-23(37)31-11-33-25(19)42-7-5-2/h4-5,10-17,20-21,26-27,38H,1-2,6-9H2,3H3/p+1/t14-,15-,16-,17-,20-,21-,26-,27?,49?/m1/s1
InChIKeyXAVPLBBZNRCNNM-RUIWIICASA-O
XLogP2.64
TPSA209.34 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.60
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 167072676
(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 146249834
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium
CID 174005997
[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
[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700
[(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
[(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
[(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,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,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 155083345
[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137133626
(1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol
CID 167078630

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 162198957) is [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is C=CCOc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](OP(C)(=S)OC[C@H]2O[C@@H](n3cnc4c(OCC=C)ncnc43)[C@H](F)[C@@H]2O[P+](=O)O)[C@H]1F.
What is the InChIKey of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is XAVPLBBZNRCNNM-RUIWIICASA-O. The full InChI is InChI=1S/C27H30F2N8O10P2S/c1-4-6-41-24-18-22(30-10-32-24)36(12-34-18)26-16(28)20(46-48(39)40)15(45-26)9-43-49(3,50)47-21-14(8-38)44-27(17(21)29)37-13-35-19-23(37)31-11-33-25(19)42-7-5-2/h4-5,10-17,20-21,26-27,38H,1-2,6-9H2,3H3/p+1/t14-,15-,16-,17-,20-,21-,26-,27?,49?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 759.60 g/mol, XLogP of 2.64, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 162198957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).