tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid

C25H37ClN10Na4O16P4S4+4 — CID 46241635

IUPACtetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid
SMILESCNc1nc(SC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC)nc(SC)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H37ClN10O16P4S4.4Na/c1-27-17-11-19(33-24(31-17)59-3)35(7-29-11)21-15(39)13(37)9(49-21)5-47-55(45,57)51-53(41,42)23(26)54(43,44)52-56(46,58)48-6-10-14(38)16(40)22(50-10)36-8-30-12-18(28-2)32-25(60-4)34-20(12)36;;;;/h7-10,13-16,21-23,37-40H,5-6H2,1-4H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H,27,31,33)(H,28,32,34);;;;/q;4*+1/t9-,10-,13-,14-,15-,16-,21-,22-,23?,55?,56?;;;;/m1..../s1
InChIKeyYTEMNFNDXPHXIS-CFOFSTQNSA-N
MW1113.20 g/mol
LogP-10.34
Rot. Bonds18

About tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid

tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid (PubChem CID 46241635) has the molecular formula C25H37ClN10Na4O16P4S4+4 and a molecular weight of 1113.20 g/mol. Its IUPAC name is tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Nametetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid
PubChem CID46241635
Molecular FormulaC25H37ClN10Na4O16P4S4+4
Molecular Weight1113.20 g/mol
Exact Mass1111.95
IUPAC Nametetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid
SMILESCNc1nc(SC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC)nc(SC)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H37ClN10O16P4S4.4Na/c1-27-17-11-19(33-24(31-17)59-3)35(7-29-11)21-15(39)13(37)9(49-21)5-47-55(45,57)51-53(41,42)23(26)54(43,44)52-56(46,58)48-6-10-14(38)16(40)22(50-10)36-8-30-12-18(28-2)32-25(60-4)34-20(12)36;;;;/h7-10,13-16,21-23,37-40H,5-6H2,1-4H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H,27,31,33)(H,28,32,34);;;;/q;4*+1/t9-,10-,13-,14-,15-,16-,21-,22-,23?,55?,56?;;;;/m1..../s1
InChIKeyYTEMNFNDXPHXIS-CFOFSTQNSA-N
XLogP-10.34
TPSA359.46 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.20
LogP ≤ 5-10.34
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid with MolForge

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Related Compounds

tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-propylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 46241856
tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 46240798
[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 146030816
[[(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
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 139031067
[[(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,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 6604891
[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl] hydrogen phosphate
CID 14754177
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid?
The IUPAC name of tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid (CID 46241635) is tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid.
What is the SMILES notation for tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid?
The canonical SMILES for tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid is CNc1nc(SC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC)nc(SC)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid?
The InChIKey is YTEMNFNDXPHXIS-CFOFSTQNSA-N. The full InChI is InChI=1S/C25H37ClN10O16P4S4.4Na/c1-27-17-11-19(33-24(31-17)59-3)35(7-29-11)21-15(39)13(37)9(49-21)5-47-55(45,57)51-53(41,42)23(26)54(43,44)52-56(46,58)48-6-10-14(38)16(40)22(50-10)36-8-30-12-18(28-2)32-25(60-4)34-20(12)36;;;;/h7-10,13-16,21-23,37-40H,5-6H2,1-4H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H,27,31,33)(H,28,32,34);;;;/q;4*+1/t9-,10-,13-,14-,15-,16-,21-,22-,23?,55?,56?;;;;/m1..../s1.
What are the key properties of tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid?
tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid has a molecular weight of 1113.20 g/mol, XLogP of -10.34, 18 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 46241635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).