[2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate

C27H41N8O17P3-4 — CID 140600693

About [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate

[2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate (PubChem CID 140600693) has the molecular formula C27H41N8O17P3-4 and a molecular weight of 842.59 g/mol. Its IUPAC name is [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
• PubChem CID: 140600693
• Molecular Formula: C27H41N8O17P3-4
• Molecular Weight: 842.59 g/mol
• Exact Mass: 842.18
• IUPAC Name: [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
• SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCC(=O)/C=C/CCCN
• InChI: InChI=1S/C27H45N8O17P3/c1-27(2,22(39)25(40)31-11-8-18(37)30-10-7-16(36)6-4-3-5-9-28)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(38)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6,14-15,17,20-22,26,38-39H,3,5,7-13,28H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/b6-4+
• InChIKey: LHRIIFVXSMIREJ-GQCTYLIASA-J
• XLogP: -3.87
• TPSA: 400.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.59
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The IUPAC name of [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate (CID 140600693) is [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate.

What is the SMILES notation for [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The canonical SMILES for [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate is CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCC(=O)/C=C/CCCN.

What is the InChIKey of [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The InChIKey is LHRIIFVXSMIREJ-GQCTYLIASA-J. The full InChI is InChI=1S/C27H45N8O17P3/c1-27(2,22(39)25(40)31-11-8-18(37)30-10-7-16(36)6-4-3-5-9-28)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(38)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6,14-15,17,20-22,26,38-39H,3,5,7-13,28H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/b6-4+.

What are the key properties of [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

[2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate has a molecular weight of 842.59 g/mol, XLogP of -3.87, 23 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[[4-[[3-[[(E)-8-amino-3-oxooct-4-enyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate is sourced from PubChem (CID 140600693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).