[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate

C19H31N7O6 — CID 163202802

About [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate

[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate (PubChem CID 163202802) has the molecular formula C19H31N7O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
• PubChem CID: 163202802
• Molecular Formula: C19H31N7O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.23
• IUPAC Name: [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCC(COC(=O)[C@@H](N)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C19H31N7O6/c1-9(2)12(20)17(28)30-5-11(6-31-18(29)13(21)10(3)4)32-8-26-7-23-14-15(26)24-19(22)25-16(14)27/h7,9-13H,5-6,8,20-21H2,1-4H3,(H3,22,24,25,27)/t11?,12-,13?/m0/s1
• InChIKey: GXSWPZOKTKSGEB-CPCZMJQVSA-N
• XLogP: -0.90
• TPSA: 203.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate?

The IUPAC name of [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate (CID 163202802) is [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate?

The canonical SMILES for [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC(COC(=O)[C@@H](N)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate?

The InChIKey is GXSWPZOKTKSGEB-CPCZMJQVSA-N. The full InChI is InChI=1S/C19H31N7O6/c1-9(2)12(20)17(28)30-5-11(6-31-18(29)13(21)10(3)4)32-8-26-7-23-14-15(26)24-19(22)25-16(14)27/h7,9-13H,5-6,8,20-21H2,1-4H3,(H3,22,24,25,27)/t11?,12-,13?/m0/s1.

What are the key properties of [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate?

[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate has a molecular weight of 453.50 g/mol, XLogP of -0.90, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 163202802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).