[(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C11H18N5O11P3 — CID 136635839

About [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 136635839) has the molecular formula C11H18N5O11P3 and a molecular weight of 489.21 g/mol. Its IUPAC name is [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• PubChem CID: 136635839
• Molecular Formula: C11H18N5O11P3
• Molecular Weight: 489.21 g/mol
• Exact Mass: 489.02
• IUPAC Name: [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• SMILES: C/C=C(/COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C11H18N5O11P3/c1-2-7(3-16-5-13-8-9(16)14-11(12)15-10(8)17)4-25-6-28(18,19)26-30(23,24)27-29(20,21)22/h2,5H,3-4,6H2,1H3,(H,18,19)(H,23,24)(H2,20,21,22)(H3,12,14,15,17)/b7-2+
• InChIKey: HLRKSOWRACXQKA-FARCUNLSSA-N
• XLogP: 0.03
• TPSA: 249.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	489.21
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The IUPAC name of [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 136635839) is [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

What is the SMILES notation for [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The canonical SMILES for [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is C/C=C(/COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The InChIKey is HLRKSOWRACXQKA-FARCUNLSSA-N. The full InChI is InChI=1S/C11H18N5O11P3/c1-2-7(3-16-5-13-8-9(16)14-11(12)15-10(8)17)4-25-6-28(18,19)26-30(23,24)27-29(20,21)22/h2,5H,3-4,6H2,1H3,(H,18,19)(H,23,24)(H2,20,21,22)(H3,12,14,15,17)/b7-2+.

What are the key properties of [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

[(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 489.21 g/mol, XLogP of 0.03, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 136635839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).