[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate

C12H17N6O8P — CID 54046440

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate (PubChem CID 54046440) has the molecular formula C12H17N6O8P and a molecular weight of 404.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate
• PubChem CID: 54046440
• Molecular Formula: C12H17N6O8P
• Molecular Weight: 404.28 g/mol
• Exact Mass: 404.08
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate
• SMILES: NCC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C12H17N6O8P/c13-1-6(19)26-9-5(2-24-27(21,22)23)25-12(8(9)20)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20H,1-2,13H2,(H2,14,15,16)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1
• InChIKey: LPXHMYZVWBYXCR-JJNLEZRASA-N
• XLogP: -2.35
• TPSA: 218.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.28
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	5
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate (CID 54046440) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate is NCC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate?

The InChIKey is LPXHMYZVWBYXCR-JJNLEZRASA-N. The full InChI is InChI=1S/C12H17N6O8P/c13-1-6(19)26-9-5(2-24-27(21,22)23)25-12(8(9)20)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20H,1-2,13H2,(H2,14,15,16)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate has a molecular weight of 404.28 g/mol, XLogP of -2.35, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate is sourced from PubChem (CID 54046440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).