[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate

C26H35N14O17P3-2 — CID 153452550

About [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate (PubChem CID 153452550) has the molecular formula C26H35N14O17P3-2 and a molecular weight of 908.57 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate
• PubChem CID: 153452550
• Molecular Formula: C26H35N14O17P3-2
• Molecular Weight: 908.57 g/mol
• Exact Mass: 908.15
• IUPAC Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])Cc3cn(CCNP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@@H](O)C4O)nn3)[C@H](O)C2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C26H37N14O17P3/c1-37-9-40(20-14(37)22(46)34-26(28)32-20)24-18(44)16(42)12(56-24)6-54-60(51,52)57-58(47,48)7-10-4-38(36-35-10)3-2-30-59(49,50)53-5-11-15(41)17(43)23(55-11)39-8-29-13-19(39)31-25(27)33-21(13)45/h4,8-9,11-12,15-18,23-24,41-44H,2-3,5-7H2,1H3,(H9-,27,28,30,31,32,33,34,45,46,47,48,49,50,51,52)/p-2/t11-,12-,15?,16+,17+,18?,23-,24-/m1/s1
• InChIKey: NEDWUUPFGVEMEA-QGIRISAJSA-L
• XLogP: -6.99
• TPSA: 460.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.57
LogP ≤ 5	-6.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate?

The IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate (CID 153452550) is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate.

What is the SMILES notation for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate?

The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate is Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])Cc3cn(CCNP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@@H](O)C4O)nn3)[C@H](O)C2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate?

The InChIKey is NEDWUUPFGVEMEA-QGIRISAJSA-L. The full InChI is InChI=1S/C26H37N14O17P3/c1-37-9-40(20-14(37)22(46)34-26(28)32-20)24-18(44)16(42)12(56-24)6-54-60(51,52)57-58(47,48)7-10-4-38(36-35-10)3-2-30-59(49,50)53-5-11-15(41)17(43)23(55-11)39-8-29-13-19(39)31-25(27)33-21(13)45/h4,8-9,11-12,15-18,23-24,41-44H,2-3,5-7H2,1H3,(H9-,27,28,30,31,32,33,34,45,46,47,48,49,50,51,52)/p-2/t11-,12-,15?,16+,17+,18?,23-,24-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate?

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate has a molecular weight of 908.57 g/mol, XLogP of -6.99, 16 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]ethyl]triazol-4-yl]methyl]phosphinate is sourced from PubChem (CID 153452550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).