[[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C28H38N11O15P3S — CID 137179285

About [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137179285) has the molecular formula C28H38N11O15P3S and a molecular weight of 893.66 g/mol. Its IUPAC name is [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 137179285
• Molecular Formula: C28H38N11O15P3S
• Molecular Weight: 893.66 g/mol
• Exact Mass: 893.15
• IUPAC Name: [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CN1CN([C@H]2CN(Cc3ccccc3)C[C@@H](COP(=O)(O)OP(O)(=S)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O2)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C28H38N11O15P3S/c1-36-13-39(23-19(36)25(43)35-28(30)33-23)17-9-37(7-14-5-3-2-4-6-14)8-15(51-17)10-49-55(44,45)53-57(48,58)54-56(46,47)50-11-16-20(40)21(41)26(52-16)38-12-31-18-22(38)32-27(29)34-24(18)42/h2-6,12,15-17,20-21,26,40-41H,7-11,13H2,1H3,(H,44,45)(H,46,47)(H,48,58)(H3,29,32,34,42)(H3,30,33,35,43)/t15-,16+,17+,20+,21+,26+,57?/m0/s1
• InChIKey: RCULJTDDPLSAFQ-XDLKEJQGSA-N
• XLogP: -1.39
• TPSA: 361.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.66
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 137179285) is [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CN1CN([C@H]2CN(Cc3ccccc3)C[C@@H](COP(=O)(O)OP(O)(=S)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O2)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is RCULJTDDPLSAFQ-XDLKEJQGSA-N. The full InChI is InChI=1S/C28H38N11O15P3S/c1-36-13-39(23-19(36)25(43)35-28(30)33-23)17-9-37(7-14-5-3-2-4-6-14)8-15(51-17)10-49-55(44,45)53-57(48,58)54-56(46,47)50-11-16-20(40)21(41)26(52-16)38-12-31-18-22(38)32-27(29)34-24(18)42/h2-6,12,15-17,20-21,26,40-41H,7-11,13H2,1H3,(H,44,45)(H,46,47)(H,48,58)(H3,29,32,34,42)(H3,30,33,35,43)/t15-,16+,17+,20+,21+,26+,57?/m0/s1.

What are the key properties of [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 893.66 g/mol, XLogP of -1.39, 14 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137179285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).