[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithian-2-yl)acetyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate

C28H42N7O17P3S3-4 — CID 58001919

About [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithian-2-yl)acetyl]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-[2-(1,3-dithian-2-yl)acetyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate (PubChem CID 58001919) has the molecular formula C28H42N7O17P3S3-4 and a molecular weight of 937.80 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithian-2-yl)acetyl]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-[2-(1,3-dithian-2-yl)acetyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate
• PubChem CID: 58001919
• Molecular Formula: C28H42N7O17P3S3-4
• Molecular Weight: 937.80 g/mol
• Exact Mass: 937.10
• IUPAC Name: [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithian-2-yl)acetyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-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)CC1SCCCS1
• InChI: InChI=1S/C28H46N7O17P3S3/c1-27(2,23(39)26(40)31-6-5-17(36)30-7-10-56-18(37)11-19-57-8-4-9-58-19)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)22(38)28(3,50-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,19,21-23,38-39H,4-13H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4
• InChIKey: WRJGKCBIOVIFRY-UHFFFAOYSA-J
• XLogP: -2.10
• TPSA: 374.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.80
LogP ≤ 5	-2.10
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': '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-[2-(1,3-dithian-2-yl)acetyl]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-[2-(1,3-dithian-2-yl)acetyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate (CID 58001919) is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithian-2-yl)acetyl]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-[2-(1,3-dithian-2-yl)acetyl]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-[2-(1,3-dithian-2-yl)acetyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-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)CC1SCCCS1.

What is the InChIKey of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithian-2-yl)acetyl]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 WRJGKCBIOVIFRY-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H46N7O17P3S3/c1-27(2,23(39)26(40)31-6-5-17(36)30-7-10-56-18(37)11-19-57-8-4-9-58-19)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)22(38)28(3,50-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,19,21-23,38-39H,4-13H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4.

What are the key properties of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithian-2-yl)acetyl]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-[2-(1,3-dithian-2-yl)acetyl]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 937.80 g/mol, XLogP of -2.10, 21 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-[2-(1,3-dithian-2-yl)acetyl]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 58001919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).