[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate

C18H21N6O9P — CID 163975717

About [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate (PubChem CID 163975717) has the molecular formula C18H21N6O9P and a molecular weight of 496.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate
• PubChem CID: 163975717
• Molecular Formula: C18H21N6O9P
• Molecular Weight: 496.37 g/mol
• Exact Mass: 496.11
• IUPAC Name: [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate
• SMILES: CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C18H21N6O9P/c1-20-9-5-3-2-4-8(9)17(27)33-13-12(25)10(6-31-34(28,29)30)32-16(13)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1
• InChIKey: STYIAMBUPHSXFX-XNIJJKJLSA-N
• XLogP: -0.66
• TPSA: 224.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.37
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate?

The IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate (CID 163975717) is [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate?

The InChIKey is STYIAMBUPHSXFX-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H21N6O9P/c1-20-9-5-3-2-4-8(9)17(27)33-13-12(25)10(6-31-34(28,29)30)32-16(13)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate?

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate has a molecular weight of 496.37 g/mol, XLogP of -0.66, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 163975717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).