[5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

C25H40N7O17P3S-2 — CID 4523799

About [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

[5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (PubChem CID 4523799) has the molecular formula C25H40N7O17P3S-2 and a molecular weight of 835.62 g/mol. Its IUPAC name is [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• PubChem CID: 4523799
• Molecular Formula: C25H40N7O17P3S-2
• Molecular Weight: 835.62 g/mol
• Exact Mass: 835.14
• IUPAC Name: [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• SMILES: CCCC(=O)Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS)C(OP(=O)([O-])O)C1O
• InChI: InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)31-21-17-22(29-12-28-21)32(13-30-17)24-18(35)19(48-50(38,39)40)14(47-24)10-45-51(41,42)49-52(43,44)46-11-25(2,3)20(36)23(37)27-7-6-15(33)26-8-9-53/h12-14,18-20,24,35-36,53H,4-11H2,1-3H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,38,39,40)(H,28,29,31,34)/p-2
• InChIKey: KUHDCQYBPHGFKV-UHFFFAOYSA-L
• XLogP: -1.77
• TPSA: 355.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.62
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (CID 4523799) is [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is CCCC(=O)Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS)C(OP(=O)([O-])O)C1O.

What is the InChIKey of [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The InChIKey is KUHDCQYBPHGFKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)31-21-17-22(29-12-28-21)32(13-30-17)24-18(35)19(48-50(38,39)40)14(47-24)10-45-51(41,42)49-52(43,44)46-11-25(2,3)20(36)23(37)27-7-6-15(33)26-8-9-53/h12-14,18-20,24,35-36,53H,4-11H2,1-3H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,38,39,40)(H,28,29,31,34)/p-2.

What are the key properties of [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

[5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 835.62 g/mol, XLogP of -1.77, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-(butanoylamino)purin-9-yl]-4-hydroxy-2-[[[hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 4523799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).