trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

C29H47Li3N7O17P3S — CID 118797217

About trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (PubChem CID 118797217) has the molecular formula C29H47Li3N7O17P3S and a molecular weight of 911.54 g/mol. Its IUPAC name is trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• PubChem CID: 118797217
• Molecular Formula: C29H47Li3N7O17P3S
• Molecular Weight: 911.54 g/mol
• Exact Mass: 911.24
• IUPAC Name: trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• SMILES: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])O.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C29H50N7O17P3S.3Li/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36;;;/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44);;;/q;3*+1/p-3
• InChIKey: TUTBZLHSPWATJF-UHFFFAOYSA-K
• XLogP: -9.86
• TPSA: 372.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.54
LogP ≤ 5	-9.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The IUPAC name of trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (CID 118797217) is trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])O.[Li+].[Li+].[Li+].

What is the InChIKey of trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The InChIKey is TUTBZLHSPWATJF-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H50N7O17P3S.3Li/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36;;;/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44);;;/q;3*+1/p-3.

What are the key properties of trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 911.54 g/mol, XLogP of -9.86, 25 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 118797217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).