[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid

C23H33ClN10O18P4S2 — CID 46241233

IUPAC[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
SMILESCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)P(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C23H33ClN10O18P4S2/c1-57-22-29-15(25)9-17(31-22)33(5-27-9)19-13(37)11(35)7(49-19)3-47-55(43,44)51-53(39,40)21(24)54(41,42)52-56(45,46)48-4-8-12(36)14(38)20(50-8)34-6-28-10-16(26)30-23(58-2)32-18(10)34/h5-8,11-14,19-21,35-38H,3-4H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,25,29,31)(H2,26,30,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyWZQFKAICFPLEQA-XPWFQUROSA-N
MW961.05 g/mol
LogP-0.33
Rot. Bonds16

About [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid

[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid (PubChem CID 46241233) has the molecular formula C23H33ClN10O18P4S2 and a molecular weight of 961.05 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
PubChem CID46241233
Molecular FormulaC23H33ClN10O18P4S2
Molecular Weight961.05 g/mol
Exact Mass960.01
IUPAC Name[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
SMILESCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)P(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C23H33ClN10O18P4S2/c1-57-22-29-15(25)9-17(31-22)33(5-27-9)19-13(37)11(35)7(49-19)3-47-55(43,44)51-53(39,40)21(24)54(41,42)52-56(45,46)48-4-8-12(36)14(38)20(50-8)34-6-28-10-16(26)30-23(58-2)32-18(10)34/h5-8,11-14,19-21,35-38H,3-4H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,25,29,31)(H2,26,30,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyWZQFKAICFPLEQA-XPWFQUROSA-N
XLogP-0.33
TPSA424.74 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.05
LogP ≤ 5-0.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid with MolForge

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Related Compounds

[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11957467
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 5310983
[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 46228891
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 171394924
[[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 6604891
CID 91900237
CID 91900237
[[(2R,3S,4R,5R)-5-[6-amino-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-[6-amino-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 127039919
[(2R,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 58761793
[[5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22921617
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid (CID 46241233) is [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid is CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)P(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid?
The InChIKey is WZQFKAICFPLEQA-XPWFQUROSA-N. The full InChI is InChI=1S/C23H33ClN10O18P4S2/c1-57-22-29-15(25)9-17(31-22)33(5-27-9)19-13(37)11(35)7(49-19)3-47-55(43,44)51-53(39,40)21(24)54(41,42)52-56(45,46)48-4-8-12(36)14(38)20(50-8)34-6-28-10-16(26)30-23(58-2)32-18(10)34/h5-8,11-14,19-21,35-38H,3-4H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,25,29,31)(H2,26,30,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid?
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid has a molecular weight of 961.05 g/mol, XLogP of -0.33, 16 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid is sourced from PubChem (CID 46241233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).