[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate

C20H23N10O14P2-3 — CID 164575945

About [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate

[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate (PubChem CID 164575945) has the molecular formula C20H23N10O14P2-3 and a molecular weight of 689.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
• PubChem CID: 164575945
• Molecular Formula: C20H23N10O14P2-3
• Molecular Weight: 689.41 g/mol
• Exact Mass: 689.09
• IUPAC Name: [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)13(43-45(35,36)37)7(42-18)2-40-46(38,39)44-12-6(1-31)41-19(10(12)32)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-3/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
• InChIKey: NDYQOBQZTXLUPH-INFSMZHSSA-K
• XLogP: -5.28
• TPSA: 369.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.41
LogP ≤ 5	-5.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate (CID 164575945) is [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The InChIKey is NDYQOBQZTXLUPH-INFSMZHSSA-K. The full InChI is InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)13(43-45(35,36)37)7(42-18)2-40-46(38,39)44-12-6(1-31)41-19(10(12)32)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-3/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate has a molecular weight of 689.41 g/mol, XLogP of -5.28, 10 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate is sourced from PubChem (CID 164575945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).