1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid

C21H33N6O7P — CID 166728501

About 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid

1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid (PubChem CID 166728501) has the molecular formula C21H33N6O7P and a molecular weight of 512.50 g/mol. Its IUPAC name is 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 166728501
• Molecular Formula: C21H33N6O7P
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.21
• IUPAC Name: 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid
• SMILES: CC(C)OC(=O)COP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC1(C(=O)O)CCCCC1
• InChI: InChI=1S/C21H33N6O7P/c1-14(2)34-16(28)10-33-35(31,26-21(20(29)30)7-5-4-6-8-21)13-32-15(3)9-27-12-25-17-18(22)23-11-24-19(17)27/h11-12,14-15H,4-10,13H2,1-3H3,(H,26,31)(H,29,30)(H2,22,23,24)
• InChIKey: BSKJTJCIQPEXTF-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 180.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid (CID 166728501) is 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid is CC(C)OC(=O)COP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC1(C(=O)O)CCCCC1.

What is the InChIKey of 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is BSKJTJCIQPEXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N6O7P/c1-14(2)34-16(28)10-33-35(31,26-21(20(29)30)7-5-4-6-8-21)13-32-15(3)9-27-12-25-17-18(22)23-11-24-19(17)27/h11-12,14-15H,4-10,13H2,1-3H3,(H,26,31)(H,29,30)(H2,22,23,24).

What are the key properties of 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid?

1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 512.50 g/mol, XLogP of 2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166728501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).