lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate

C28H39LiN7O17P3S — CID 91872489

About lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate

lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate (PubChem CID 91872489) has the molecular formula C28H39LiN7O17P3S and a molecular weight of 877.58 g/mol. Its IUPAC name is lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 91872489
• Molecular Formula: C28H39LiN7O17P3S
• Molecular Weight: 877.58 g/mol
• Exact Mass: 877.15
• IUPAC Name: lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1.[Li+]
• InChI: InChI=1S/C28H40N7O17P3S.Li/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);/q;+1/p-1/t17-,20-,21-,22?,26-;/m1./s1
• InChIKey: QRUSPRFHCHVGPH-JTPRVINHSA-M
• XLogP: -3.65
• TPSA: 366.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.58
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The IUPAC name of lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate (CID 91872489) is lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The canonical SMILES for lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1.[Li+].

What is the InChIKey of lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The InChIKey is QRUSPRFHCHVGPH-JTPRVINHSA-M. The full InChI is InChI=1S/C28H40N7O17P3S.Li/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);/q;+1/p-1/t17-,20-,21-,22?,26-;/m1./s1.

What are the key properties of lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 877.58 g/mol, XLogP of -3.65, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 91872489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).