[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C20H32N8O24P6S — CID 91352042

About [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 91352042) has the molecular formula C20H32N8O24P6S and a molecular weight of 986.42 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 91352042
• Molecular Formula: C20H32N8O24P6S
• Molecular Weight: 986.42 g/mol
• Exact Mass: 985.97
• IUPAC Name: [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)nc(N)nc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=S)[nH]c1=O
• InChI: InChI=1S/C20H32N8O24P6S/c1-8-4-27(20(59)26-18(8)30)13-2-9(29)11(46-13)5-44-54(34,35)51-58(42,43)52-56(38,39)48-10-3-14(28-7-23-15-16(21)24-19(22)25-17(15)28)47-12(10)6-45-55(36,37)50-57(40,41)49-53(31,32)33/h4,7,9-14,29H,2-3,5-6H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,26,30,59)(H2,31,32,33)(H4,21,22,24,25)/t9-,10-,11+,12+,13+,14+/m0/s1
• InChIKey: ACKCCVSCOLOSQV-PRSXHHODSA-N
• XLogP: 0.23
• TPSA: 480.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.42
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 91352042) is [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)nc(N)nc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=S)[nH]c1=O.

What is the InChIKey of [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ACKCCVSCOLOSQV-PRSXHHODSA-N. The full InChI is InChI=1S/C20H32N8O24P6S/c1-8-4-27(20(59)26-18(8)30)13-2-9(29)11(46-13)5-44-54(34,35)51-58(42,43)52-56(38,39)48-10-3-14(28-7-23-15-16(21)24-19(22)25-17(15)28)47-12(10)6-45-55(36,37)50-57(40,41)49-53(31,32)33/h4,7,9-14,29H,2-3,5-6H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,26,30,59)(H2,31,32,33)(H4,21,22,24,25)/t9-,10-,11+,12+,13+,14+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 986.42 g/mol, XLogP of 0.23, 18 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 91352042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).