[[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C24H37N11O15P3+ — CID 162008465

About [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 162008465) has the molecular formula C24H37N11O15P3+ and a molecular weight of 812.54 g/mol. Its IUPAC name is [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 162008465
• Molecular Formula: C24H37N11O15P3+
• Molecular Weight: 812.54 g/mol
• Exact Mass: 812.17
• IUPAC Name: [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2CN(C)CC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1OC
• InChI: InChI=1S/C24H36N11O15P3/c1-11-15-19(29-23(25)28-11)34(9-27-15)22-18(44-4)17(36)13(48-22)8-46-52(40,41)50-53(42,43)49-51(38,39)45-7-12-5-32(2)6-14(47-12)35-10-33(3)16-20(35)30-24(26)31-21(16)37/h9-10,12-14,17-18,22,36H,1,5-8H2,2-4H3,(H8-,25,26,28,29,30,31,37,38,39,40,41,42,43)/p+1/t12-,13?,14?,17+,18+,22+/m0/s1
• InChIKey: XFOJTUKIRKYNEE-BXNMGJMUSA-O
• XLogP: -1.98
• TPSA: 348.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.54
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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 [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 162008465) is [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2CN(C)CC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1OC.

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

The InChIKey is XFOJTUKIRKYNEE-BXNMGJMUSA-O. The full InChI is InChI=1S/C24H36N11O15P3/c1-11-15-19(29-23(25)28-11)34(9-27-15)22-18(44-4)17(36)13(48-22)8-46-52(40,41)50-53(42,43)49-51(38,39)45-7-12-5-32(2)6-14(47-12)35-10-33(3)16-20(35)30-24(26)31-21(16)37/h9-10,12-14,17-18,22,36H,1,5-8H2,2-4H3,(H8-,25,26,28,29,30,31,37,38,39,40,41,42,43)/p+1/t12-,13?,14?,17+,18+,22+/m0/s1.

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

[[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 812.54 g/mol, XLogP of -1.98, 13 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 162008465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).