3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid

C24H37ClN7O19P3S — CID 135058530

About 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid

3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid (PubChem CID 135058530) has the molecular formula C24H37ClN7O19P3S and a molecular weight of 888.03 g/mol. Its IUPAC name is 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid
• PubChem CID: 135058530
• Molecular Formula: C24H37ClN7O19P3S
• Molecular Weight: 888.03 g/mol
• Exact Mass: 887.08
• IUPAC Name: 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C(Cl)C(=O)O
• InChI: InChI=1S/C24H37ClN7O19P3S/c1-24(2,17(35)20(36)28-4-3-12(33)27-5-6-55-23(39)13(25)22(37)38)8-48-54(45,46)51-53(43,44)47-7-11-16(50-52(40,41)42)15(34)21(49-11)32-10-31-14-18(26)29-9-30-19(14)32/h9-11,13,15-17,21,34-35H,3-8H2,1-2H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t11-,13?,15?,16?,17+,21-/m0/s1
• InChIKey: BRVRZECDIYPJPP-MFLFOFQQSA-N
• XLogP: -1.64
• TPSA: 400.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.03
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid?

The IUPAC name of 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid (CID 135058530) is 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid.

What is the SMILES notation for 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid?

The canonical SMILES for 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C(Cl)C(=O)O.

What is the InChIKey of 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid?

The InChIKey is BRVRZECDIYPJPP-MFLFOFQQSA-N. The full InChI is InChI=1S/C24H37ClN7O19P3S/c1-24(2,17(35)20(36)28-4-3-12(33)27-5-6-55-23(39)13(25)22(37)38)8-48-54(45,46)51-53(43,44)47-7-11-16(50-52(40,41)42)15(34)21(49-11)32-10-31-14-18(26)29-9-30-19(14)32/h9-11,13,15-17,21,34-35H,3-8H2,1-2H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t11-,13?,15?,16?,17+,21-/m0/s1.

What are the key properties of 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid?

3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid has a molecular weight of 888.03 g/mol, XLogP of -1.64, 21 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-chloro-3-oxopropanoic acid is sourced from PubChem (CID 135058530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).