[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

C26H44N7O17P3S — CID 158307210

About [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 158307210) has the molecular formula C26H44N7O17P3S and a molecular weight of 851.66 g/mol. Its IUPAC name is [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 158307210
• Molecular Formula: C26H44N7O17P3S
• Molecular Weight: 851.66 g/mol
• Exact Mass: 851.17
• IUPAC Name: [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• SMILES: CCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)[C@@H](OP(=O)(O)O)[C@H]1O
• InChI: InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)32-22-18-23(30-13-29-22)33(14-31-18)25-19(36)20(49-51(39,40)41)15(48-25)11-46-52(42,43)50-53(44,45)47-12-26(2,3)21(37)24(38)28-8-7-16(34)27-9-10-54/h13-15,19-21,25,36-37,54H,4-12H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,39,40,41)(H,29,30,32,35)/t15-,19-,20-,21+,25-/m1/s1
• InChIKey: IGQLRSBFKGKUQN-ZMHDXICWSA-N
• XLogP: -0.12
• TPSA: 349.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.66
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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 [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 158307210) is [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is CCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)[C@@H](OP(=O)(O)O)[C@H]1O.

What is the InChIKey of [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The InChIKey is IGQLRSBFKGKUQN-ZMHDXICWSA-N. The full InChI is InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)32-22-18-23(30-13-29-22)33(14-31-18)25-19(36)20(49-51(39,40)41)15(48-25)11-46-52(42,43)50-53(44,45)47-12-26(2,3)21(37)24(38)28-8-7-16(34)27-9-10-54/h13-15,19-21,25,36-37,54H,4-12H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,39,40,41)(H,29,30,32,35)/t15-,19-,20-,21+,25-/m1/s1.

What are the key properties of [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 851.66 g/mol, XLogP of -0.12, 22 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] [hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-[6-(pentanoylamino)purin-9-yl]-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 158307210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).