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

C31H46N7O19P3S-4 — CID 164779604

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

[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate (PubChem CID 164779604) has the molecular formula C31H46N7O19P3S-4 and a molecular weight of 945.73 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
• PubChem CID: 164779604
• Molecular Formula: C31H46N7O19P3S-4
• Molecular Weight: 945.73 g/mol
• Exact Mass: 945.18
• IUPAC Name: [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
• SMILES: CCCCCC(=O)CC(=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-]
• InChI: InChI=1S/C31H50N7O19P3S/c1-4-5-6-7-18(39)12-19(40)13-22(42)61-11-10-33-21(41)8-9-34-29(45)26(44)31(2,3)15-54-60(51,52)57-59(49,50)53-14-20-25(56-58(46,47)48)24(43)30(55-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,20,24-26,30,43-44H,4-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4
• InChIKey: CFIAMSAKPMQXNK-UHFFFAOYSA-J
• XLogP: -2.36
• TPSA: 409.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.73
LogP ≤ 5	-2.36
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate (CID 164779604) is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate.

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

The canonical SMILES for [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate is CCCCCC(=O)CC(=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-].

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

The InChIKey is CFIAMSAKPMQXNK-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H50N7O19P3S/c1-4-5-6-7-18(39)12-19(40)13-22(42)61-11-10-33-21(41)8-9-34-29(45)26(44)31(2,3)15-54-60(51,52)57-59(49,50)53-14-20-25(56-58(46,47)48)24(43)30(55-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,20,24-26,30,43-44H,4-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4.

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

[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate has a molecular weight of 945.73 g/mol, XLogP of -2.36, 27 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)-2-[[[[4-[[3-[2-(3,5-dioxodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate is sourced from PubChem (CID 164779604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).