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

C27H38N7O17P3S3-4 — CID 58001902

About [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithiolan-2-ylidene)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-dithiolan-2-ylidene)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 58001902) has the molecular formula C27H38N7O17P3S3-4 and a molecular weight of 921.76 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithiolan-2-ylidene)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-dithiolan-2-ylidene)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: 58001902
• Molecular Formula: C27H38N7O17P3S3-4
• Molecular Weight: 921.76 g/mol
• Exact Mass: 921.07
• IUPAC Name: [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithiolan-2-ylidene)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)C=C1SCCS1
• InChI: InChI=1S/C27H42N7O17P3S3/c1-26(2,22(38)25(39)30-5-4-16(35)29-6-7-55-17(36)10-18-56-8-9-57-18)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)21(37)27(3,49-15)34-14-33-19-23(28)31-13-32-24(19)34/h10,13-15,20-22,37-38H,4-9,11-12H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4
• InChIKey: VPRFQARBFKBISN-UHFFFAOYSA-J
• XLogP: -2.37
• TPSA: 374.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.76
LogP ≤ 5	-2.37
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': '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)-2-[[[[4-[[3-[2-[2-(1,3-dithiolan-2-ylidene)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-dithiolan-2-ylidene)acetyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate (CID 58001902) is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithiolan-2-ylidene)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-dithiolan-2-ylidene)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-dithiolan-2-ylidene)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)C=C1SCCS1.

What is the InChIKey of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithiolan-2-ylidene)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 VPRFQARBFKBISN-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H42N7O17P3S3/c1-26(2,22(38)25(39)30-5-4-16(35)29-6-7-55-17(36)10-18-56-8-9-57-18)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)21(37)27(3,49-15)34-14-33-19-23(28)31-13-32-24(19)34/h10,13-15,20-22,37-38H,4-9,11-12H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4.

What are the key properties of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[2-(1,3-dithiolan-2-ylidene)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-dithiolan-2-ylidene)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 921.76 g/mol, XLogP of -2.37, 20 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-dithiolan-2-ylidene)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 58001902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).