[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate

C30H43FN7O17P3S-4 — CID 58725311

About [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate

[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate (PubChem CID 58725311) has the molecular formula C30H43FN7O17P3S-4 and a molecular weight of 917.69 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate
• PubChem CID: 58725311
• Molecular Formula: C30H43FN7O17P3S-4
• Molecular Weight: 917.69 g/mol
• Exact Mass: 917.17
• IUPAC Name: [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate
• SMILES: C=C(F)/C=C(\CCC)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]
• InChI: InChI=1S/C30H47FN7O17P3S/c1-6-7-18(12-17(2)31)28(43)59-11-10-33-20(39)8-9-34-27(42)24(41)29(3,4)14-52-58(49,50)55-57(47,48)51-13-19-22(54-56(44,45)46)23(40)30(5,53-19)38-16-37-21-25(32)35-15-36-26(21)38/h12,15-16,19,22-24,40-41H,2,6-11,13-14H2,1,3-5H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b18-12+
• InChIKey: OLQDAZVGSMDWOA-LDADJPATSA-J
• XLogP: -1.48
• TPSA: 374.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.69
LogP ≤ 5	-1.48
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': 'polyene', '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-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate?

The IUPAC name of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate (CID 58725311) is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate?

The canonical SMILES for [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate is C=C(F)/C=C(\CCC)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-].

What is the InChIKey of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate?

The InChIKey is OLQDAZVGSMDWOA-LDADJPATSA-J. The full InChI is InChI=1S/C30H47FN7O17P3S/c1-6-7-18(12-17(2)31)28(43)59-11-10-33-20(39)8-9-34-27(42)24(41)29(3,4)14-52-58(49,50)55-57(47,48)51-13-19-22(54-56(44,45)46)23(40)30(5,53-19)38-16-37-21-25(32)35-15-36-26(21)38/h12,15-16,19,22-24,40-41H,2,6-11,13-14H2,1,3-5H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b18-12+.

What are the key properties of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate?

[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate has a molecular weight of 917.69 g/mol, XLogP of -1.48, 23 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)-2-[[[[4-[[3-[2-[(2E)-4-fluoro-2-propylpenta-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate is sourced from PubChem (CID 58725311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).