butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C22H40N7O7P — CID 139393581

About butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 139393581) has the molecular formula C22H40N7O7P and a molecular weight of 545.58 g/mol. Its IUPAC name is butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 139393581
• Molecular Formula: C22H40N7O7P
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.27
• IUPAC Name: butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2C(=O)NC(N)=NC21)N[C@@H](C)C(=O)OCCCC
• InChI: InChI=1S/C22H40N7O7P/c1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30/h13,15-18H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30)/t15-,16-,17?,18?/m0/s1
• InChIKey: RUUPZYTZEZPKIV-VYMRPNJYSA-N
• XLogP: 0.28
• TPSA: 186.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 139393581) is butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2C(=O)NC(N)=NC21)N[C@@H](C)C(=O)OCCCC.

What is the InChIKey of butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is RUUPZYTZEZPKIV-VYMRPNJYSA-N. The full InChI is InChI=1S/C22H40N7O7P/c1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30/h13,15-18H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30)/t15-,16-,17?,18?/m0/s1.

What are the key properties of butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 545.58 g/mol, XLogP of 0.28, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 139393581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).