lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

C41H65LiN7O17P3S — CID 131632569

About lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (PubChem CID 131632569) has the molecular formula C41H65LiN7O17P3S and a molecular weight of 1059.93 g/mol. Its IUPAC name is lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• PubChem CID: 131632569
• Molecular Formula: C41H65LiN7O17P3S
• Molecular Weight: 1059.93 g/mol
• Exact Mass: 1059.35
• IUPAC Name: lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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.[Li+]
• InChI: InChI=1S/C41H66N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);/q;+1/p-1/t30-,34-,35+,36+,40-;/m1./s1
• InChIKey: PFJKRDANWCBXHE-XIDXUYKKSA-M
• XLogP: 1.18
• TPSA: 366.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.93
LogP ≤ 5	1.18
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': 'isolated_alkene', '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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The IUPAC name of lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (CID 131632569) is lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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.[Li+].

What is the InChIKey of lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The InChIKey is PFJKRDANWCBXHE-XIDXUYKKSA-M. The full InChI is InChI=1S/C41H66N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);/q;+1/p-1/t30-,34-,35+,36+,40-;/m1./s1.

What are the key properties of lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 1059.93 g/mol, XLogP of 1.18, 33 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-(2-icosa-5,8,11,14-tetraenoylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 131632569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).