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

C34H47N18O24P4+ — CID 177096496

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

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 177096496) has the molecular formula C34H47N18O24P4+ and a molecular weight of 1215.75 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 177096496
• Molecular Formula: C34H47N18O24P4+
• Molecular Weight: 1215.75 g/mol
• Exact Mass: 1215.20
• IUPAC Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[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(O)[C@H]2OCN=[N+]=[N-])C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)[C@@H]1OC
• InChI: InChI=1S/C34H46N18O24P4/c1-38-24-15-25(40-7-39-24)50(8-41-15)32-23(66-3)22(74-77(58,59)68-4-12-18(53)19(54)30(71-12)51-9-42-16-26(51)44-33(35)46-28(16)56)14(73-32)6-70-79(62,63)76-80(64,65)75-78(60,61)69-5-13-21(67-10-43-48-37)20(55)31(72-13)52-11-49(2)17-27(52)45-34(36)47-29(17)57/h7-9,11-14,18-23,30-32,53-55H,4-6,10H2,1-3H3,(H10-,35,36,38,39,40,44,45,46,47,56,57,58,59,60,61,62,63,64,65)/p+1/t12-,13-,14-,18?,19+,20?,21+,22?,23+,30-,31-,32-/m1/s1
• InChIKey: LXTQNBNJPVGTOC-ZSMLDBCDSA-O
• XLogP: -2.96
• TPSA: 585.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.75
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 177096496) is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CNc1ncnc2c1ncn2[C@@H]1O[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(O)[C@H]2OCN=[N+]=[N-])C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)[C@@H]1OC.

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

The InChIKey is LXTQNBNJPVGTOC-ZSMLDBCDSA-O. The full InChI is InChI=1S/C34H46N18O24P4/c1-38-24-15-25(40-7-39-24)50(8-41-15)32-23(66-3)22(74-77(58,59)68-4-12-18(53)19(54)30(71-12)51-9-42-16-26(51)44-33(35)46-28(16)56)14(73-32)6-70-79(62,63)76-80(64,65)75-78(60,61)69-5-13-21(67-10-43-48-37)20(55)31(72-13)52-11-49(2)17-27(52)45-34(36)47-29(17)57/h7-9,11-14,18-23,30-32,53-55H,4-6,10H2,1-3H3,(H10-,35,36,38,39,40,44,45,46,47,56,57,58,59,60,61,62,63,64,65)/p+1/t12-,13-,14-,18?,19+,20?,21+,22?,23+,30-,31-,32-/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-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1215.75 g/mol, XLogP of -2.96, 23 rotatable bonds, 12 hydrogen bond donors, and 33 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-(azidomethoxy)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 177096496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).