tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate

C25H33ClN10Na4O16P4S4 — CID 127040346

About tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate

tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate (PubChem CID 127040346) has the molecular formula C25H33ClN10Na4O16P4S4 and a molecular weight of 1109.17 g/mol. Its IUPAC name is tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate.

Molecular Properties

• Compound Name: tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate
• PubChem CID: 127040346
• Molecular Formula: C25H33ClN10Na4O16P4S4
• Molecular Weight: 1109.17 g/mol
• Exact Mass: 1107.92
• IUPAC Name: tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate
• SMILES: CCSc1nc(N)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)nc(SCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C25H37ClN10O16P4S4.4Na/c1-3-59-24-31-17(27)11-19(33-24)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)32-25(60-4-2)34-20(12)36;;;;/h7-10,13-16,21-23,37-40H,3-6H2,1-2H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H2,27,31,33)(H2,28,32,34);;;;/q;4*+1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-,23?,55?,56?;;;;/m1..../s1
• InChIKey: NXCVDUHDTWHQTH-CFOFSTQNSA-J
• XLogP: -12.76
• TPSA: 395.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.17
LogP ≤ 5	-12.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate?

The IUPAC name of tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate (CID 127040346) is tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate.

What is the SMILES notation for tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate?

The canonical SMILES for tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate is CCSc1nc(N)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)nc(SCC)nc65)[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-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate?

The InChIKey is NXCVDUHDTWHQTH-CFOFSTQNSA-J. The full InChI is InChI=1S/C25H37ClN10O16P4S4.4Na/c1-3-59-24-31-17(27)11-19(33-24)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)32-25(60-4-2)34-20(12)36;;;;/h7-10,13-16,21-23,37-40H,3-6H2,1-2H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H2,27,31,33)(H2,28,32,34);;;;/q;4*+1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-,23?,55?,56?;;;;/m1..../s1.

What are the key properties of tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate?

tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate has a molecular weight of 1109.17 g/mol, XLogP of -12.76, 18 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate is sourced from PubChem (CID 127040346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).