[(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

C26H30FN9O9P2S3+2 — CID 138506464

IUPAC[(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
SMILESC[C@@H]1O[C@H]2[C@H](n3cnc4c(NC/C=C/COc5ncnc6c5ncn6[C@@H]5O[C@H](CO)[C@@H](O[P+](=S)S)[C@H]5F)ncnc43)O[C@]1(CO)[C@H]2O[P+](=O)S
InChIInChI=1S/C26H28FN9O9P2S3/c1-12-26(7-38)19(45-46(39)48)18(41-12)25(43-26)36-10-33-15-20(29-8-30-21(15)36)28-4-2-3-5-40-23-16-22(31-9-32-23)35(11-34-16)24-14(27)17(44-47(49)50)13(6-37)42-24/h2-3,8-14,17-19,24-25,37-38H,4-7H2,1H3,(H-2,28,29,30,39,48,49,50)/p+2/b3-2+/t12-,13+,14+,17+,18+,19-,24+,25+,26-/m0/s1
InChIKeyIRAQWGNBCREUJD-JDHOWMOCSA-P
MW789.73 g/mol
LogP2.35
Rot. Bonds14

About [(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

[(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 (PubChem CID 138506464) has the molecular formula C26H30FN9O9P2S3+2 and a molecular weight of 789.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138506464
Molecular FormulaC26H30FN9O9P2S3+2
Molecular Weight789.73 g/mol
Exact Mass789.08
IUPAC Name[(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
SMILESC[C@@H]1O[C@H]2[C@H](n3cnc4c(NC/C=C/COc5ncnc6c5ncn6[C@@H]5O[C@H](CO)[C@@H](O[P+](=S)S)[C@H]5F)ncnc43)O[C@]1(CO)[C@H]2O[P+](=O)S
InChIInChI=1S/C26H28FN9O9P2S3/c1-12-26(7-38)19(45-46(39)48)18(41-12)25(43-26)36-10-33-15-20(29-8-30-21(15)36)28-4-2-3-5-40-23-16-22(31-9-32-23)35(11-34-16)24-14(27)17(44-47(49)50)13(6-37)42-24/h2-3,8-14,17-19,24-25,37-38H,4-7H2,1H3,(H-2,28,29,30,39,48,49,50)/p+2/b3-2+/t12-,13+,14+,17+,18+,19-,24+,25+,26-/m0/s1
InChIKeyIRAQWGNBCREUJD-JDHOWMOCSA-P
XLogP2.35
TPSA212.14 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.73
LogP ≤ 52.35
H-Bond Donors ≤ 55
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,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 with MolForge

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Launch Full Analysis

Related Compounds

[(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,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
[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)-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
[(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)-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
amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium
CID 138506474
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
(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
[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1O[C@H]2[C@H](n3cnc4c(NC/C=C/COc5ncnc6c5ncn6[C@@H]5O[C@H](CO)[C@@H](O[P+](=S)S)[C@H]5F)ncnc43)O[C@]1(CO)[C@H]2O[P+](=O)S.
What is the InChIKey of [(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?
The InChIKey is IRAQWGNBCREUJD-JDHOWMOCSA-P. The full InChI is InChI=1S/C26H28FN9O9P2S3/c1-12-26(7-38)19(45-46(39)48)18(41-12)25(43-26)36-10-33-15-20(29-8-30-21(15)36)28-4-2-3-5-40-23-16-22(31-9-32-23)35(11-34-16)24-14(27)17(44-47(49)50)13(6-37)42-24/h2-3,8-14,17-19,24-25,37-38H,4-7H2,1H3,(H-2,28,29,30,39,48,49,50)/p+2/b3-2+/t12-,13+,14+,17+,18+,19-,24+,25+,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 789.73 g/mol, XLogP of 2.35, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138506464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).