[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid

C26H39N13O24P5+ — CID 152825214

About [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid

[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid (PubChem CID 152825214) has the molecular formula C26H39N13O24P5+ and a molecular weight of 1072.53 g/mol. Its IUPAC name is [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid.

Molecular Properties

• Compound Name: [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid
• PubChem CID: 152825214
• Molecular Formula: C26H39N13O24P5+
• Molecular Weight: 1072.53 g/mol
• Exact Mass: 1072.09
• IUPAC Name: [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid
• SMILES: CO[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)c2cn(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H](O)C3O)nn2)O[C@H]1[n+]1cn(C)c2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C26H38N13O24P5/c1-36-9-39(20-14(36)22(44)33-26(28)31-20)24-18(55-2)16(41)11(60-24)7-58-67(51,52)63-68(53,54)61-64(45,46)12-5-37(35-34-12)3-4-56-65(47,48)62-66(49,50)57-6-10-15(40)17(42)23(59-10)38-8-29-13-19(38)30-25(27)32-21(13)43/h5,8-11,15-18,23-24,40-42H,3-4,6-7H2,1-2H3,(H10-,27,28,30,31,32,33,43,44,45,46,47,48,49,50,51,52,53,54)/p+1/t10-,11-,15?,16?,17+,18+,23-,24-/m1/s1
• InChIKey: SUYQJLUMZNUYMS-PXBPFPDTSA-O
• XLogP: -4.66
• TPSA: 531.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.53
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid?

The IUPAC name of [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid (CID 152825214) is [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid.

What is the SMILES notation for [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid?

The canonical SMILES for [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid is CO[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)c2cn(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H](O)C3O)nn2)O[C@H]1[n+]1cn(C)c2c(=O)[nH]c(N)nc21.

What is the InChIKey of [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid?

The InChIKey is SUYQJLUMZNUYMS-PXBPFPDTSA-O. The full InChI is InChI=1S/C26H38N13O24P5/c1-36-9-39(20-14(36)22(44)33-26(28)31-20)24-18(55-2)16(41)11(60-24)7-58-67(51,52)63-68(53,54)61-64(45,46)12-5-37(35-34-12)3-4-56-65(47,48)62-66(49,50)57-6-10-15(40)17(42)23(59-10)38-8-29-13-19(38)30-25(27)32-21(13)43/h5,8-11,15-18,23-24,40-42H,3-4,6-7H2,1-2H3,(H10-,27,28,30,31,32,33,43,44,45,46,47,48,49,50,51,52,53,54)/p+1/t10-,11-,15?,16?,17+,18+,23-,24-/m1/s1.

What are the key properties of [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid?

[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid has a molecular weight of 1072.53 g/mol, XLogP of -4.66, 20 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid is sourced from PubChem (CID 152825214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).