[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one

C34H54N7O19P3S-4 — CID 158759084

About [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one (PubChem CID 158759084) has the molecular formula C34H54N7O19P3S-4 and a molecular weight of 989.82 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one
• PubChem CID: 158759084
• Molecular Formula: C34H54N7O19P3S-4
• Molecular Weight: 989.82 g/mol
• Exact Mass: 989.24
• IUPAC Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one
• SMILES: C.C.C=CCC(=O)CC(=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-].C=CCC(C)=O
• InChI: InChI=1S/C27H42N7O18P3S.C5H8O.2CH4/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34;1-3-4-5(2)6;;/h4,13-14,16,20-22,26,38-39H,1,5-12H2,2-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43);3H,1,4H2,2H3;2*1H4/p-4
• InChIKey: IOLAFERKEVHKPB-UHFFFAOYSA-J
• XLogP: -0.90
• TPSA: 409.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.82
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one?

The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one (CID 158759084) is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one?

The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one is C.C.C=CCC(=O)CC(=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-].C=CCC(C)=O.

What is the InChIKey of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one?

The InChIKey is IOLAFERKEVHKPB-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H42N7O18P3S.C5H8O.2CH4/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34;1-3-4-5(2)6;;/h4,13-14,16,20-22,26,38-39H,1,5-12H2,2-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43);3H,1,4H2,2H3;2*1H4/p-4.

What are the key properties of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one?

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one has a molecular weight of 989.82 g/mol, XLogP of -0.90, 25 rotatable bonds, 5 hydrogen bond donors, and 25 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-oxo-4-[[3-oxo-3-[2-(3-oxohex-5-enoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate;methane;pent-4-en-2-one is sourced from PubChem (CID 158759084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).