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

C25H37ClN10Na4O16P4S3+4 — CID 46241856

About 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

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 (PubChem CID 46241856) has the molecular formula C25H37ClN10Na4O16P4S3+4 and a molecular weight of 1081.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 46241856
• Molecular Formula: C25H37ClN10Na4O16P4S3+4
• Molecular Weight: 1081.13 g/mol
• Exact Mass: 1079.98
• IUPAC Name: 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
• SMILES: CCCSc1nc(NC)c2ncn([C@@H]3O[C@H](COP(O)(=S)OP(=O)(O)C(Cl)P(=O)(O)OP(=O)(S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C25H37ClN10O16P4S3.4Na/c1-3-4-59-25-33-19(28-2)13-21(34-25)36(9-32-13)23-17(40)15(38)11(50-23)6-48-56(46,58)52-54(43,44)24(26)53(41,42)51-55(45,57)47-5-10-14(37)16(39)22(49-10)35-8-31-12-18(27)29-7-30-20(12)35;;;;/h7-11,14-17,22-24,37-40H,3-6H2,1-2H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H2,27,29,30)(H,28,33,34);;;;/q;4*+1/t10-,11-,14-,15-,16-,17-,22-,23-,24?,55?,56?;;;;/m1..../s1
• InChIKey: DINTVHYKKLJMOW-OVPGPTKUSA-N
• XLogP: -10.74
• TPSA: 373.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.13
LogP ≤ 5	-10.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCSc1nc(NC)c2ncn([C@@H]3O[C@H](COP(O)(=S)OP(=O)(O)C(Cl)P(=O)(O)OP(=O)(S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of 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?

The InChIKey is DINTVHYKKLJMOW-OVPGPTKUSA-N. The full InChI is InChI=1S/C25H37ClN10O16P4S3.4Na/c1-3-4-59-25-33-19(28-2)13-21(34-25)36(9-32-13)23-17(40)15(38)11(50-23)6-48-56(46,58)52-54(43,44)24(26)53(41,42)51-55(45,57)47-5-10-14(37)16(39)22(49-10)35-8-31-12-18(27)29-7-30-20(12)35;;;;/h7-11,14-17,22-24,37-40H,3-6H2,1-2H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H2,27,29,30)(H,28,33,34);;;;/q;4*+1/t10-,11-,14-,15-,16-,17-,22-,23-,24?,55?,56?;;;;/m1..../s1.

What are the key properties of 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?

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 has a molecular weight of 1081.13 g/mol, XLogP of -10.74, 18 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 46241856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).