[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate

C23H28Cl2N10O16P4S4-4 — CID 172676166

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

[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate (PubChem CID 172676166) has the molecular formula C23H28Cl2N10O16P4S4-4 and a molecular weight of 1023.60 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate
• PubChem CID: 172676166
• Molecular Formula: C23H28Cl2N10O16P4S4-4
• Molecular Weight: 1023.60 g/mol
• Exact Mass: 1021.89
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate
• SMILES: CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OP([O-])(=S)OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C23H32Cl2N10O16P4S4/c1-58-21-30-15(26)9-17(32-21)34(5-28-9)19-13(38)11(36)7(48-19)3-46-54(44,56)50-52(40,41)23(24,25)53(42,43)51-55(45,57)47-4-8-12(37)14(39)20(49-8)35-6-29-10-16(27)31-22(59-2)33-18(10)35/h5-8,11-14,19-20,36-39H,3-4H2,1-2H3,(H,40,41)(H,42,43)(H,44,56)(H,45,57)(H2,26,30,32)(H2,27,31,33)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-,54?,55?/m1/s1
• InChIKey: DVSDEJRRBACXMP-CXXOFRHISA-J
• XLogP: -0.99
• TPSA: 395.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.60
LogP ≤ 5	-0.99
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 [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate (CID 172676166) is [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate is CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OP([O-])(=S)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-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate?

The InChIKey is DVSDEJRRBACXMP-CXXOFRHISA-J. The full InChI is InChI=1S/C23H32Cl2N10O16P4S4/c1-58-21-30-15(26)9-17(32-21)34(5-28-9)19-13(38)11(36)7(48-19)3-46-54(44,56)50-52(40,41)23(24,25)53(42,43)51-55(45,57)47-4-8-12(37)14(39)20(49-8)35-6-29-10-16(27)31-22(59-2)33-18(10)35/h5-8,11-14,19-20,36-39H,3-4H2,1-2H3,(H,40,41)(H,42,43)(H,44,56)(H,45,57)(H2,26,30,32)(H2,27,31,33)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-,54?,55?/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-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate?

[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate has a molecular weight of 1023.60 g/mol, XLogP of -0.99, 16 rotatable bonds, 6 hydrogen bond donors, and 30 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-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate is sourced from PubChem (CID 172676166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).