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

C21H25ClN10Na4O16P4S2 — CID 51032193

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

tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate (PubChem CID 51032193) has the molecular formula C21H25ClN10Na4O16P4S2 and a molecular weight of 988.93 g/mol. Its IUPAC name is tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate.

Molecular Properties

• Compound Name: tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate
• PubChem CID: 51032193
• Molecular Formula: C21H25ClN10Na4O16P4S2
• Molecular Weight: 988.93 g/mol
• Exact Mass: 987.91
• IUPAC Name: tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate
• SMILES: Nc1ncnc2c1ncn2[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(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C21H29ClN10O16P4S2.4Na/c22-21(49(37,38)47-51(41,53)43-1-7-11(33)13(35)19(45-7)31-5-29-9-15(23)25-3-27-17(9)31)50(39,40)48-52(42,54)44-2-8-12(34)14(36)20(46-8)32-6-30-10-16(24)26-4-28-18(10)32;;;;/h3-8,11-14,19-21,33-36H,1-2H2,(H,37,38)(H,39,40)(H,41,53)(H,42,54)(H2,23,25,27)(H2,24,26,28);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,19-,20-,21?,51?,52?;;;;/m1..../s1
• InChIKey: UPEZSXMFXFWGIM-HBDBBCGZSA-J
• XLogP: -14.98
• TPSA: 395.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.93
LogP ≤ 5	-14.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate?

The IUPAC name of tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate (CID 51032193) is tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate?

The canonical SMILES for tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate is Nc1ncnc2c1ncn2[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(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[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-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate?

The InChIKey is UPEZSXMFXFWGIM-HBDBBCGZSA-J. The full InChI is InChI=1S/C21H29ClN10O16P4S2.4Na/c22-21(49(37,38)47-51(41,53)43-1-7-11(33)13(35)19(45-7)31-5-29-9-15(23)25-3-27-17(9)31)50(39,40)48-52(42,54)44-2-8-12(34)14(36)20(46-8)32-6-30-10-16(24)26-4-28-18(10)32;;;;/h3-8,11-14,19-21,33-36H,1-2H2,(H,37,38)(H,39,40)(H,41,53)(H,42,54)(H2,23,25,27)(H2,24,26,28);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,19-,20-,21?,51?,52?;;;;/m1..../s1.

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

tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate has a molecular weight of 988.93 g/mol, XLogP of -14.98, 14 rotatable bonds, 6 hydrogen bond donors, and 28 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-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate is sourced from PubChem (CID 51032193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).