[[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate

C23H30N7O19P3 — CID 118753817

About [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate

[[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate (PubChem CID 118753817) has the molecular formula C23H30N7O19P3 and a molecular weight of 801.44 g/mol. Its IUPAC name is [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate
• PubChem CID: 118753817
• Molecular Formula: C23H30N7O19P3
• Molecular Weight: 801.44 g/mol
• Exact Mass: 801.08
• IUPAC Name: [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate
• SMILES: CC(=O)Nc1cc(C(=O)O)c[n+]([C@H]2O[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C23H30N7O19P3/c1-9(31)28-11-2-10(23(35)36)3-29(4-11)21-17(34)15(32)12(46-21)5-44-51(40,41)49-52(42,43)45-6-13-16(33)18(48-50(37,38)39)22(47-13)30-8-27-14-19(24)25-7-26-20(14)30/h2-4,7-8,12-13,15-18,21-22,32-34H,5-6H2,1H3,(H7-,24,25,26,28,31,35,36,37,38,39,40,41,42,43)/t12-,13+,15-,16+,17-,18+,21-,22+/m0/s1
• InChIKey: QTPCRSSVLSTRJS-OZQKWLPDSA-N
• XLogP: -2.97
• TPSA: 390.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.44
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate (CID 118753817) is [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate is CC(=O)Nc1cc(C(=O)O)c[n+]([C@H]2O[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1.

What is the InChIKey of [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate?

The InChIKey is QTPCRSSVLSTRJS-OZQKWLPDSA-N. The full InChI is InChI=1S/C23H30N7O19P3/c1-9(31)28-11-2-10(23(35)36)3-29(4-11)21-17(34)15(32)12(46-21)5-44-51(40,41)49-52(42,43)45-6-13-16(33)18(48-50(37,38)39)22(47-13)30-8-27-14-19(24)25-7-26-20(14)30/h2-4,7-8,12-13,15-18,21-22,32-34H,5-6H2,1H3,(H7-,24,25,26,28,31,35,36,37,38,39,40,41,42,43)/t12-,13+,15-,16+,17-,18+,21-,22+/m0/s1.

What are the key properties of [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate?

[[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate has a molecular weight of 801.44 g/mol, XLogP of -2.97, 14 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,4S,5S)-5-(3-acetamido-5-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 118753817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).