[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

C32H50N7O17P3S-4 — CID 162393666

About [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate (PubChem CID 162393666) has the molecular formula C32H50N7O17P3S-4 and a molecular weight of 929.77 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
• PubChem CID: 162393666
• Molecular Formula: C32H50N7O17P3S-4
• Molecular Weight: 929.77 g/mol
• Exact Mass: 929.22
• IUPAC Name: [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
• SMILES: CC(C)CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]
• InChI: InChI=1S/C32H54N7O17P3S/c1-20(2)10-8-6-5-7-9-11-23(41)60-15-14-34-22(40)12-13-35-30(44)27(43)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h9,11,18-21,25-27,31,42-43H,5-8,10,12-17H2,1-4H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/b11-9+/t21-,25-,26-,27+,31-/m0/s1
• InChIKey: RQFYHLSWELZRBV-FRYPDANNSA-J
• XLogP: -0.70
• TPSA: 374.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.77
LogP ≤ 5	-0.70
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate (CID 162393666) is [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate.

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

The canonical SMILES for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate is CC(C)CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-].

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

The InChIKey is RQFYHLSWELZRBV-FRYPDANNSA-J. The full InChI is InChI=1S/C32H54N7O17P3S/c1-20(2)10-8-6-5-7-9-11-23(41)60-15-14-34-22(40)12-13-35-30(44)27(43)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h9,11,18-21,25-27,31,42-43H,5-8,10,12-17H2,1-4H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/b11-9+/t21-,25-,26-,27+,31-/m0/s1.

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

[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate has a molecular weight of 929.77 g/mol, XLogP of -0.70, 26 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-9-methyldec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate is sourced from PubChem (CID 162393666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).