[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

C39H66N7O17P3S-4 — CID 74413881

About [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate (PubChem CID 74413881) has the molecular formula C39H66N7O17P3S-4 and a molecular weight of 1029.98 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
• PubChem CID: 74413881
• Molecular Formula: C39H66N7O17P3S-4
• Molecular Weight: 1029.98 g/mol
• Exact Mass: 1029.35
• IUPAC Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]
• InChI: InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4
• InChIKey: SIARJEKBADXQJG-UHFFFAOYSA-J
• XLogP: 2.40
• TPSA: 374.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.98
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate (CID 74413881) is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate is CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-].

What is the InChIKey of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The InChIKey is SIARJEKBADXQJG-UHFFFAOYSA-J. The full InChI is InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4.

What are the key properties of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate has a molecular weight of 1029.98 g/mol, XLogP of 2.40, 35 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate is sourced from PubChem (CID 74413881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).