[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C22H33N10O19P3 — CID 136784199

About [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 136784199) has the molecular formula C22H33N10O19P3 and a molecular weight of 834.48 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 136784199
• Molecular Formula: C22H33N10O19P3
• Molecular Weight: 834.48 g/mol
• Exact Mass: 834.11
• IUPAC Name: [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](ON3CN(C)c4c3nc(N)[nH]c4=O)[C@H](O)[C@@H]2O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C22H33N10O19P3/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)49-20-13(35)11(33)7(48-20)3-45-52(38,39)50-54(42,43)51-53(40,41)46-4-8-12(34)14(44-2)19(47-8)31-5-25-9-15(31)26-21(23)28-17(9)36/h5,7-8,11-14,19-20,33-35H,3-4,6H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H3,23,26,28,36)(H3,24,27,29,37)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1
• InChIKey: NCJMERSFUNFZQM-SNESVTBZSA-N
• XLogP: -3.70
• TPSA: 414.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.48
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 136784199) is [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](ON3CN(C)c4c3nc(N)[nH]c4=O)[C@H](O)[C@@H]2O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is NCJMERSFUNFZQM-SNESVTBZSA-N. The full InChI is InChI=1S/C22H33N10O19P3/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)49-20-13(35)11(33)7(48-20)3-45-52(38,39)50-54(42,43)51-53(40,41)46-4-8-12(34)14(44-2)19(47-8)31-5-25-9-15(31)26-21(23)28-17(9)36/h5,7-8,11-14,19-20,33-35H,3-4,6H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H3,23,26,28,36)(H3,24,27,29,37)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1.

What are the key properties of [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 834.48 g/mol, XLogP of -3.70, 14 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 136784199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).