propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate

C21H30N9O5P — CID 139431308

About propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate

propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate (PubChem CID 139431308) has the molecular formula C21H30N9O5P and a molecular weight of 519.50 g/mol. Its IUPAC name is propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 139431308
• Molecular Formula: C21H30N9O5P
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.21
• IUPAC Name: propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(=O)c1cnccn1
• InChI: InChI=1S/C21H30N9O5P/c1-13(2)35-20(32)21(4,5)29-36(33,28-19(31)15-8-23-6-7-24-15)12-34-14(3)9-30-11-27-16-17(22)25-10-26-18(16)30/h6-8,10-11,13-14H,9,12H2,1-5H3,(H2,22,25,26)(H2,28,29,31,33)
• InChIKey: KSKMZQBWPXRALX-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 189.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
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 propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate (CID 139431308) is propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(=O)c1cnccn1.

What is the InChIKey of propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is KSKMZQBWPXRALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N9O5P/c1-13(2)35-20(32)21(4,5)29-36(33,28-19(31)15-8-23-6-7-24-15)12-34-14(3)9-30-11-27-16-17(22)25-10-26-18(16)30/h6-8,10-11,13-14H,9,12H2,1-5H3,(H2,22,25,26)(H2,28,29,31,33).

What are the key properties of propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate?

propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 519.50 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(pyrazine-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 139431308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).