[(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

C24H30F2N10O8P2S2+2 — CID 155139146

IUPAC[(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
SMILESO=[P+](S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NCCCCNc4ncnc5c4ncn5C4OC(CO)[C@@H](O[P+](=O)S)[C@H]4F)ncnc32)O[C@@H]1CO
InChIInChI=1S/C24H28F2N10O8P2S2/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/h7-14,17-18,23-24,37-38H,1-6H2,(H2-2,27,28,29,30,31,32,39,40,47,48)/p+2/t11-,12?,13-,14-,17-,18-,23-,24?/m1/s1
InChIKeyJGJMLUZNJMXXAA-TWKLOWTISA-P
MW750.64 g/mol
LogP2.67
Rot. Bonds15

About [(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

[(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 (PubChem CID 155139146) has the molecular formula C24H30F2N10O8P2S2+2 and a molecular weight of 750.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155139146
Molecular FormulaC24H30F2N10O8P2S2+2
Molecular Weight750.64 g/mol
Exact Mass750.11
IUPAC Name[(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
SMILESO=[P+](S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NCCCCNc4ncnc5c4ncn5C4OC(CO)[C@@H](O[P+](=O)S)[C@H]4F)ncnc32)O[C@@H]1CO
InChIInChI=1S/C24H28F2N10O8P2S2/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/h7-14,17-18,23-24,37-38H,1-6H2,(H2-2,27,28,29,30,31,32,39,40,47,48)/p+2/t11-,12?,13-,14-,17-,18-,23-,24?/m1/s1
InChIKeyJGJMLUZNJMXXAA-TWKLOWTISA-P
XLogP2.67
TPSA222.78 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.64
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[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 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)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 167072674
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
[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
[(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
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
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 135178523
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=[P+](S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NCCCCNc4ncnc5c4ncn5C4OC(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-[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?
The InChIKey is JGJMLUZNJMXXAA-TWKLOWTISA-P. The full InChI is InChI=1S/C24H28F2N10O8P2S2/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/h7-14,17-18,23-24,37-38H,1-6H2,(H2-2,27,28,29,30,31,32,39,40,47,48)/p+2/t11-,12?,13-,14-,17-,18-,23-,24?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 750.64 g/mol, XLogP of 2.67, 15 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-[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 is sourced from PubChem (CID 155139146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).