sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate)

C65H73N8NaO20P4 — CID 167622627

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

sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate) (PubChem CID 167622627) has the molecular formula C65H73N8NaO20P4 and a molecular weight of 1433.22 g/mol. Its IUPAC name is sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate).

Molecular Properties

• Compound Name: sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate)
• PubChem CID: 167622627
• Molecular Formula: C65H73N8NaO20P4
• Molecular Weight: 1433.22 g/mol
• Exact Mass: 1432.38
• IUPAC Name: sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate)
• SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OP(=O)([O-])P(=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-])P(=O)(O)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.[CH3+].[Na+]
• InChI: InChI=1S/2C32H36N4O10P2.CH3.Na/c2*1-31(2)29(27(35-13-5-7-25(35)37)21-15-19(17-33)9-11-23(21)43-31)45-47(39,40)48(41,42)46-30-28(36-14-6-8-26(36)38)22-16-20(18-34)10-12-24(22)44-32(30,3)4;;/h2*9-12,15-16,27-30H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42);1H3;/q;;2*+1/p-2/t2*27-,28-,29+,30+;;/m11../s1
• InChIKey: GEPMOZHSHQZWRJ-VPLCSRDISA-L
• XLogP: 5.90
• TPSA: 405.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.22
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate) (CID 167622627) is sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate).

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

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

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

The InChIKey is GEPMOZHSHQZWRJ-VPLCSRDISA-L. The full InChI is InChI=1S/2C32H36N4O10P2.CH3.Na/c2*1-31(2)29(27(35-13-5-7-25(35)37)21-15-19(17-33)9-11-23(21)43-31)45-47(39,40)48(41,42)46-30-28(36-14-6-8-26(36)38)22-16-20(18-34)10-12-24(22)44-32(30,3)4;;/h2*9-12,15-16,27-30H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42);1H3;/q;;2*+1/p-2/t2*27-,28-,29+,30+;;/m11../s1.

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

sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate) has a molecular weight of 1433.22 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate) is sourced from PubChem (CID 167622627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).