[[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C37H53N16O24P4+ — CID 170296960

About [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170296960) has the molecular formula C37H53N16O24P4+ and a molecular weight of 1229.81 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170296960
• Molecular Formula: C37H53N16O24P4+
• Molecular Weight: 1229.81 g/mol
• Exact Mass: 1229.24
• IUPAC Name: [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CCCNC(C)=O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C37H52N16O24P4/c1-14(54)41-6-4-5-15-16(72-33(22(15)55)53-13-50(2)21-30(53)47-37(40)49-32(21)59)7-70-79(62,63)76-81(66,67)77-80(64,65)71-9-18-25(26(68-3)35(74-18)51-11-44-19-27(38)42-10-43-28(19)51)75-78(60,61)69-8-17-23(56)24(57)34(73-17)52-12-45-20-29(52)46-36(39)48-31(20)58/h10-13,15-18,22-26,33-35,55-57H,4-9H2,1-3H3,(H12-,38,39,40,41,42,43,46,47,48,49,54,58,59,60,61,62,63,64,65,66,67)/p+1/t15-,16-,17-,18?,22-,23-,24-,25-,26-,33-,34-,35-/m1/s1
• InChIKey: KIYLOJUGJISRLO-FVPMTWFISA-O
• XLogP: -3.54
• TPSA: 571.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.81
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 170296960) is [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CCCNC(C)=O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is KIYLOJUGJISRLO-FVPMTWFISA-O. The full InChI is InChI=1S/C37H52N16O24P4/c1-14(54)41-6-4-5-15-16(72-33(22(15)55)53-13-50(2)21-30(53)47-37(40)49-32(21)59)7-70-79(62,63)76-81(66,67)77-80(64,65)71-9-18-25(26(68-3)35(74-18)51-11-44-19-27(38)42-10-43-28(19)51)75-78(60,61)69-8-17-23(56)24(57)34(73-17)52-12-45-20-29(52)46-36(39)48-31(20)58/h10-13,15-18,22-26,33-35,55-57H,4-9H2,1-3H3,(H12-,38,39,40,41,42,43,46,47,48,49,54,58,59,60,61,62,63,64,65,66,67)/p+1/t15-,16-,17-,18?,22-,23-,24-,25-,26-,33-,34-,35-/m1/s1.

What are the key properties of [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1229.81 g/mol, XLogP of -3.54, 23 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-3-(3-acetamidopropyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170296960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).