methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

C24H43N8O6P — CID 159123861

About methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 159123861) has the molecular formula C24H43N8O6P and a molecular weight of 570.63 g/mol. Its IUPAC name is methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• PubChem CID: 159123861
• Molecular Formula: C24H43N8O6P
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.30
• IUPAC Name: methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• SMILES: C.C=CCNc1nc(N)nc2c1ncn2CCOCP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C
• InChI: InChI=1S/C23H39N8O6P.CH4/c1-8-9-25-19-18-20(28-23(24)27-19)31(12-26-18)10-11-35-13-38(34,29-16(6)21(32)36-14(2)3)30-17(7)22(33)37-15(4)5;/h8,12,14-17H,1,9-11,13H2,2-7H3,(H2,29,30,34)(H3,24,25,27,28);1H4
• InChIKey: KGAOVYDLJMGQGW-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 184.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The IUPAC name of methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (CID 159123861) is methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is C.C=CCNc1nc(N)nc2c1ncn2CCOCP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C.

What is the InChIKey of methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The InChIKey is KGAOVYDLJMGQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N8O6P.CH4/c1-8-9-25-19-18-20(28-23(24)27-19)31(12-26-18)10-11-35-13-38(34,29-16(6)21(32)36-14(2)3)30-17(7)22(33)37-15(4)5;/h8,12,14-17H,1,9-11,13H2,2-7H3,(H2,29,30,34)(H3,24,25,27,28);1H4.

What are the key properties of methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 570.63 g/mol, XLogP of 2.67, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 159123861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).