[[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate

C23H27N6O18P3 — CID 172874476

About [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate

[[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate (PubChem CID 172874476) has the molecular formula C23H27N6O18P3 and a molecular weight of 768.41 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate
• PubChem CID: 172874476
• Molecular Formula: C23H27N6O18P3
• Molecular Weight: 768.41 g/mol
• Exact Mass: 768.06
• IUPAC Name: [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate
• SMILES: O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncn4ccnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C23H27N6O18P3/c30-15-12(44-21(17(15)32)27-4-1-2-11(6-27)23(33)34)7-42-49(38,39)47-50(40,41)43-8-13-16(31)18(46-48(35,36)37)22(45-13)29-10-25-14-19-24-3-5-28(19)9-26-20(14)29/h1-6,9-10,12-13,15-18,21-22,30-32H,7-8H2,(H4-,33,34,35,36,37,38,39,40,41)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
• InChIKey: NYBBBKDTYJACSK-RBEMOOQDSA-N
• XLogP: -2.26
• TPSA: 340.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.41
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate (CID 172874476) is [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate is O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncn4ccnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.

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

The InChIKey is NYBBBKDTYJACSK-RBEMOOQDSA-N. The full InChI is InChI=1S/C23H27N6O18P3/c30-15-12(44-21(17(15)32)27-4-1-2-11(6-27)23(33)34)7-42-49(38,39)47-50(40,41)43-8-13-16(31)18(46-48(35,36)37)22(45-13)29-10-25-14-19-24-3-5-28(19)9-26-20(14)29/h1-6,9-10,12-13,15-18,21-22,30-32H,7-8H2,(H4-,33,34,35,36,37,38,39,40,41)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate has a molecular weight of 768.41 g/mol, XLogP of -2.26, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 172874476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).