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

C31H40N7O18P3S-4 — CID 58984256

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

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate (PubChem CID 58984256) has the molecular formula C31H40N7O18P3S-4 and a molecular weight of 923.68 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate
• PubChem CID: 58984256
• Molecular Formula: C31H40N7O18P3S-4
• Molecular Weight: 923.68 g/mol
• Exact Mass: 923.14
• IUPAC Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate
• SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)cc1
• InChI: InChI=1S/C31H44N7O18P3S/c1-30(2,26(43)29(44)34-11-10-21(40)33-12-13-60-22(41)9-6-18-4-7-19(39)8-5-18)15-53-59(50,51)56-58(48,49)52-14-20-24(55-57(45,46)47)25(42)31(3,54-20)38-17-37-23-27(32)35-16-36-28(23)38/h4-9,16-17,20,24-26,39,42-43H,10-15H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/b9-6+
• InChIKey: PCEQZWVFVWPYHT-RMKNXTFCSA-J
• XLogP: -2.27
• TPSA: 395.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.68
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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 [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate?

The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate (CID 58984256) is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate.

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

The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate is CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)cc1.

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

The InChIKey is PCEQZWVFVWPYHT-RMKNXTFCSA-J. The full InChI is InChI=1S/C31H44N7O18P3S/c1-30(2,26(43)29(44)34-11-10-21(40)33-12-13-60-22(41)9-6-18-4-7-19(39)8-5-18)15-53-59(50,51)56-58(48,49)52-14-20-24(55-57(45,46)47)25(42)31(3,54-20)38-17-37-23-27(32)35-16-36-28(23)38/h4-9,16-17,20,24-26,39,42-43H,10-15H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/b9-6+.

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

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate has a molecular weight of 923.68 g/mol, XLogP of -2.27, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate is sourced from PubChem (CID 58984256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).