hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate

C29H53N8O6P — CID 143387189

About hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate

hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 143387189) has the molecular formula C29H53N8O6P and a molecular weight of 640.77 g/mol. Its IUPAC name is hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate
• PubChem CID: 143387189
• Molecular Formula: C29H53N8O6P
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.38
• IUPAC Name: hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate
• SMILES: C=CCNc1nc(N)nc2c1ncn2CCOCP(=O)(NC(C)C(=O)OCCCCCC)NC(C)C(O)OCCCCCC
• InChI: InChI=1S/C29H53N8O6P/c1-6-9-11-13-17-42-27(38)22(4)35-44(40,36-23(5)28(39)43-18-14-12-10-7-2)21-41-19-16-37-20-32-24-25(31-15-8-3)33-29(30)34-26(24)37/h8,20,22-23,27,38H,3,6-7,9-19,21H2,1-2,4-5H3,(H2,35,36,40)(H3,30,31,33,34)
• InChIKey: DGVOOLWCFFDUOK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 187.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The IUPAC name of hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate (CID 143387189) is hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate is C=CCNc1nc(N)nc2c1ncn2CCOCP(=O)(NC(C)C(=O)OCCCCCC)NC(C)C(O)OCCCCCC.

What is the InChIKey of hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The InChIKey is DGVOOLWCFFDUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N8O6P/c1-6-9-11-13-17-42-27(38)22(4)35-44(40,36-23(5)28(39)43-18-14-12-10-7-2)21-41-19-16-37-20-32-24-25(31-15-8-3)33-29(30)34-26(24)37/h8,20,22-23,27,38H,3,6-7,9-19,21H2,1-2,4-5H3,(H2,35,36,40)(H3,30,31,33,34).

What are the key properties of hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate?

hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 640.77 g/mol, XLogP of 4.17, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 143387189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).