[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

C14H18FN5O4PS+ — CID 167072674

IUPAC[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESC/C=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]1F
InChIInChI=1S/C14H17FN5O4PS/c1-2-3-4-16-12-10-13(18-6-17-12)20(7-19-10)14-9(15)11(24-25(22)26)8(5-21)23-14/h2-3,6-9,11,14,21H,4-5H2,1H3,(H-,16,17,18,22,26)/p+1/b3-2+/t8-,9-,11-,14-/m1/s1
InChIKeyQRVOWGVULGOCIT-MDGKUSRWSA-O
MW402.37 g/mol
LogP2.01
Rot. Bonds7

About [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 167072674) has the molecular formula C14H18FN5O4PS+ and a molecular weight of 402.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
PubChem CID167072674
Molecular FormulaC14H18FN5O4PS+
Molecular Weight402.37 g/mol
Exact Mass402.08
IUPAC Name[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESC/C=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]1F
InChIInChI=1S/C14H17FN5O4PS/c1-2-3-4-16-12-10-13(18-6-17-12)20(7-19-10)14-9(15)11(24-25(22)26)8(5-21)23-14/h2-3,6-9,11,14,21H,4-5H2,1H3,(H-,16,17,18,22,26)/p+1/b3-2+/t8-,9-,11-,14-/m1/s1
InChIKeyQRVOWGVULGOCIT-MDGKUSRWSA-O
XLogP2.01
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium 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,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
[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-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
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
[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700
[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 135178523
[(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
(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
(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447794

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [(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) is [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is C/C=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]1F.
What is the InChIKey of [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is QRVOWGVULGOCIT-MDGKUSRWSA-O. The full InChI is InChI=1S/C14H17FN5O4PS/c1-2-3-4-16-12-10-13(18-6-17-12)20(7-19-10)14-9(15)11(24-25(22)26)8(5-21)23-14/h2-3,6-9,11,14,21H,4-5H2,1H3,(H-,16,17,18,22,26)/p+1/b3-2+/t8-,9-,11-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 402.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 167072674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).