[[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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

C36H51N16O23P4+ — CID 170314340

About [[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 170314340) has the molecular formula C36H51N16O23P4+ and a molecular weight of 1199.79 g/mol. Its IUPAC name is [[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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: 170314340
• Molecular Formula: C36H51N16O23P4+
• Molecular Weight: 1199.79 g/mol
• Exact Mass: 1199.23
• IUPAC Name: [[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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@@H](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](C)[C@@H]2CNC(C)=O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C36H50N16O23P4/c1-13-15(5-40-14(2)53)16(70-32(13)52-12-49(3)21-29(52)46-36(39)48-31(21)57)6-68-77(60,61)74-79(64,65)75-78(62,63)69-8-18-24(25(66-4)34(72-18)50-10-43-19-26(37)41-9-42-27(19)50)73-76(58,59)67-7-17-22(54)23(55)33(71-17)51-11-44-20-28(51)45-35(38)47-30(20)56/h9-13,15-18,22-25,32-34,54-55H,5-8H2,1-4H3,(H12-,37,38,39,40,41,42,45,46,47,48,53,56,57,58,59,60,61,62,63,64,65)/p+1/t13-,15+,16-,17-,18-,22-,23-,24-,25-,32-,33-,34-/m1/s1
• InChIKey: ONFBKOGRSYGDGZ-ZQYFEYNYSA-O
• XLogP: -3.04
• TPSA: 550.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.79
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

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 [[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 170314340) is [[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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@@H](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](C)[C@@H]2CNC(C)=O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 ONFBKOGRSYGDGZ-ZQYFEYNYSA-O. The full InChI is InChI=1S/C36H50N16O23P4/c1-13-15(5-40-14(2)53)16(70-32(13)52-12-49(3)21-29(52)46-36(39)48-31(21)57)6-68-77(60,61)74-79(64,65)75-78(62,63)69-8-18-24(25(66-4)34(72-18)50-10-43-19-26(37)41-9-42-27(19)50)73-76(58,59)67-7-17-22(54)23(55)33(71-17)51-11-44-20-28(51)45-35(38)47-30(20)56/h9-13,15-18,22-25,32-34,54-55H,5-8H2,1-4H3,(H12-,37,38,39,40,41,42,45,46,47,48,53,56,57,58,59,60,61,62,63,64,65)/p+1/t13-,15+,16-,17-,18-,22-,23-,24-,25-,32-,33-,34-/m1/s1.

What are the key properties of [[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 1199.79 g/mol, XLogP of -3.04, 21 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,4R,5R)-3-(acetamidomethyl)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 170314340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).