[3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate

C22H33N10O19P3 — CID 146406792

About [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate

[3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate (PubChem CID 146406792) has the molecular formula C22H33N10O19P3 and a molecular weight of 834.48 g/mol. Its IUPAC name is [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate
• PubChem CID: 146406792
• Molecular Formula: C22H33N10O19P3
• Molecular Weight: 834.48 g/mol
• Exact Mass: 834.11
• IUPAC Name: [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2C(CO)OCCOP(=O)(O)OCC(COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)OP(=O)(O)O)c(=O)[nH]1
• InChI: InChI=1S/C22H33N10O19P3/c23-21-27-16-12(18(36)29-21)25-7-31(16)11(3-33)45-1-2-46-53(41,42)47-4-9(51-52(38,39)40)5-48-54(43,44)49-6-10-14(34)15(35)20(50-10)32-8-26-13-17(32)28-22(24)30-19(13)37/h7-11,14-15,20,33-35H,1-6H2,(H,41,42)(H,43,44)(H2,38,39,40)(H3,23,27,29,36)(H3,24,28,30,37)/t9?,10-,11?,14?,15?,20-/m1/s1
• InChIKey: SZQZYAMUFSPQCD-FSJXXHKZSA-N
• XLogP: -3.71
• TPSA: 436.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.48
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate?

The IUPAC name of [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate (CID 146406792) is [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate.

What is the SMILES notation for [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate?

The canonical SMILES for [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate is Nc1nc2c(ncn2C(CO)OCCOP(=O)(O)OCC(COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)OP(=O)(O)O)c(=O)[nH]1.

What is the InChIKey of [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate?

The InChIKey is SZQZYAMUFSPQCD-FSJXXHKZSA-N. The full InChI is InChI=1S/C22H33N10O19P3/c23-21-27-16-12(18(36)29-21)25-7-31(16)11(3-33)45-1-2-46-53(41,42)47-4-9(51-52(38,39)40)5-48-54(43,44)49-6-10-14(34)15(35)20(50-10)32-8-26-13-17(32)28-22(24)30-19(13)37/h7-11,14-15,20,33-35H,1-6H2,(H,41,42)(H,43,44)(H2,38,39,40)(H3,23,27,29,36)(H3,24,28,30,37)/t9?,10-,11?,14?,15?,20-/m1/s1.

What are the key properties of [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate?

[3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate has a molecular weight of 834.48 g/mol, XLogP of -3.71, 19 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 146406792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).