potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate

C138H162KN16NaO48P8 — CID 167603296

About potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate

potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate (PubChem CID 167603296) has the molecular formula C138H162KN16NaO48P8 and a molecular weight of 3122.76 g/mol. Its IUPAC name is potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate.

Molecular Properties

• Compound Name: potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate
• PubChem CID: 167603296
• Molecular Formula: C138H162KN16NaO48P8
• Molecular Weight: 3122.76 g/mol
• Exact Mass: 3120.82
• IUPAC Name: potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate
• SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OP(=O)([O-])OCCOP(=O)(O)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OP(=O)([O-])OCCOP(=O)(O)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OP(=O)([O-])OCCOP(=O)(O)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1OP(=O)([O-])OCCOP(=O)(O)O[C@@H]1[C@@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.[CH3+].[CH3+].[K+].[Na+]
• InChI: InChI=1S/4C34H40N4O12P2.2CH3.K.Na/c4*1-33(2)31(29(37-13-5-7-27(37)39)23-17-21(19-35)9-11-25(23)47-33)49-51(41,42)45-15-16-46-52(43,44)50-32-30(38-14-6-8-28(38)40)24-18-22(20-36)10-12-26(24)48-34(32,3)4;;;;/h4*9-12,17-18,29-32H,5-8,13-16H2,1-4H3,(H,41,42)(H,43,44);2*1H3;;/q;;;;4*+1/p-4/t4*29-,30-,31+,32+;;;;/m1110..../s1
• InChIKey: MBWLUWBNFOJOQR-KCKHLKHPSA-J
• XLogP: 11.59
• TPSA: 884.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 52
• Rotatable Bonds: 44
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3122.76
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate?

The IUPAC name of potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate (CID 167603296) is potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate.

What is the SMILES notation for potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate?

The canonical SMILES for potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate is CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OP(=O)([O-])OCCOP(=O)(O)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OP(=O)([O-])OCCOP(=O)(O)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OP(=O)([O-])OCCOP(=O)(O)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1OP(=O)([O-])OCCOP(=O)(O)O[C@@H]1[C@@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.[CH3+].[CH3+].[K+].[Na+].

What is the InChIKey of potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate?

The InChIKey is MBWLUWBNFOJOQR-KCKHLKHPSA-J. The full InChI is InChI=1S/4C34H40N4O12P2.2CH3.K.Na/c4*1-33(2)31(29(37-13-5-7-27(37)39)23-17-21(19-35)9-11-25(23)47-33)49-51(41,42)45-15-16-46-52(43,44)50-32-30(38-14-6-8-28(38)40)24-18-22(20-36)10-12-26(24)48-34(32,3)4;;;;/h4*9-12,17-18,29-32H,5-8,13-16H2,1-4H3,(H,41,42)(H,43,44);2*1H3;;/q;;;;4*+1/p-4/t4*29-,30-,31+,32+;;;;/m1110..../s1.

What are the key properties of potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate?

potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate has a molecular weight of 3122.76 g/mol, XLogP of 11.59, 44 rotatable bonds, 4 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate is sourced from PubChem (CID 167603296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).