[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

C35H48FN16O22P4+ — CID 170341426

About [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 170341426) has the molecular formula C35H48FN16O22P4+ and a molecular weight of 1187.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• PubChem CID: 170341426
• Molecular Formula: C35H48FN16O22P4+
• Molecular Weight: 1187.75 g/mol
• Exact Mass: 1187.21
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• SMILES: CN(C)C(=O)C[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H47FN16O22P4/c1-48(2)16(53)4-12-13(70-32(21(12)54)52-11-49(3)20-28(52)45-35(39)47-30(20)58)5-68-76(61,62)73-78(65,66)74-77(63,64)69-7-15-24(17(36)31(72-15)50-9-42-18-25(37)40-8-41-26(18)50)75(59,60)67-6-14-22(55)23(56)33(71-14)51-10-43-19-27(51)44-34(38)46-29(19)57/h8-15,17,21-24,31-33,54-56H,4-7H2,1-3H3,(H11-,37,38,39,40,41,44,45,46,47,57,58,59,60,61,62,63,64,65,66)/p+1/t12-,13-,14-,15-,17-,21-,22-,23-,24-,31-,32-,33-/m1/s1
• InChIKey: PPQPVDAFDNYZPU-RQKXZQOCSA-O
• XLogP: -3.59
• TPSA: 543.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.75
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The IUPAC name of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 170341426) is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

What is the SMILES notation for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is CN(C)C(=O)C[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The InChIKey is PPQPVDAFDNYZPU-RQKXZQOCSA-O. The full InChI is InChI=1S/C35H47FN16O22P4/c1-48(2)16(53)4-12-13(70-32(21(12)54)52-11-49(3)20-28(52)45-35(39)47-30(20)58)5-68-76(61,62)73-78(65,66)74-77(63,64)69-7-15-24(17(36)31(72-15)50-9-42-18-25(37)40-8-41-26(18)50)75(59,60)67-6-14-22(55)23(56)33(71-14)51-10-43-19-27(51)44-34(38)46-29(19)57/h8-15,17,21-24,31-33,54-56H,4-7H2,1-3H3,(H11-,37,38,39,40,41,44,45,46,47,57,58,59,60,61,62,63,64,65,66)/p+1/t12-,13-,14-,15-,17-,21-,22-,23-,24-,31-,32-,33-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 1187.75 g/mol, XLogP of -3.59, 19 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 170341426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).