[(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

C24H28F2N10O8P2S2+2 — CID 155139223

IUPAC[(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
SMILESO=[P+](S)OC1[C@@H](F)C(n2cnc3c(NC/C=C/CNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]4F)ncnc32)O[C@@H]1CO
InChIInChI=1S/C24H26F2N10O8P2S2/c25-13-17(43-45(39)47)11(5-37)41-23(13)35-9-33-15-19(29-7-31-21(15)35)27-3-1-2-4-28-20-16-22(32-8-30-20)36(10-34-16)24-14(26)18(44-46(40)48)12(6-38)42-24/h1-2,7-14,17-18,23-24,37-38H,3-6H2,(H2-2,27,28,29,30,31,32,39,40,47,48)/p+2/b2-1+/t11-,12-,13-,14-,17-,18?,23-,24?/m1/s1
InChIKeySNWRMSFYVSKDRA-GEEULZBGSA-P
MW748.63 g/mol
LogP2.45
Rot. Bonds14

About [(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

[(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 (PubChem CID 155139223) has the molecular formula C24H28F2N10O8P2S2+2 and a molecular weight of 748.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155139223
Molecular FormulaC24H28F2N10O8P2S2+2
Molecular Weight748.63 g/mol
Exact Mass748.10
IUPAC Name[(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
SMILESO=[P+](S)OC1[C@@H](F)C(n2cnc3c(NC/C=C/CNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]4F)ncnc32)O[C@@H]1CO
InChIInChI=1S/C24H26F2N10O8P2S2/c25-13-17(43-45(39)47)11(5-37)41-23(13)35-9-33-15-19(29-7-31-21(15)35)27-3-1-2-4-28-20-16-22(32-8-30-20)36(10-34-16)24-14(26)18(44-46(40)48)12(6-38)42-24/h1-2,7-14,17-18,23-24,37-38H,3-6H2,(H2-2,27,28,29,30,31,32,39,40,47,48)/p+2/b2-1+/t11-,12-,13-,14-,17-,18?,23-,24?/m1/s1
InChIKeySNWRMSFYVSKDRA-GEEULZBGSA-P
XLogP2.45
TPSA222.78 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.63
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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-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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[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
[(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-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 135178523
[(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
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=[P+](S)OC1[C@@H](F)C(n2cnc3c(NC/C=C/CNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]4F)ncnc32)O[C@@H]1CO.
What is the InChIKey of [(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?
The InChIKey is SNWRMSFYVSKDRA-GEEULZBGSA-P. The full InChI is InChI=1S/C24H26F2N10O8P2S2/c25-13-17(43-45(39)47)11(5-37)41-23(13)35-9-33-15-19(29-7-31-21(15)35)27-3-1-2-4-28-20-16-22(32-8-30-20)36(10-34-16)24-14(26)18(44-46(40)48)12(6-38)42-24/h1-2,7-14,17-18,23-24,37-38H,3-6H2,(H2-2,27,28,29,30,31,32,39,40,47,48)/p+2/b2-1+/t11-,12-,13-,14-,17-,18?,23-,24?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 748.63 g/mol, XLogP of 2.45, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155139223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).