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

C28H48N9O19P3S — CID 155489621

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

[5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid (PubChem CID 155489621) has the molecular formula C28H48N9O19P3S and a molecular weight of 939.72 g/mol. Its IUPAC name is [5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid.

Molecular Properties

• Compound Name: [5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid
• PubChem CID: 155489621
• Molecular Formula: C28H48N9O19P3S
• Molecular Weight: 939.72 g/mol
• Exact Mass: 939.20
• IUPAC Name: [5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(N)CCCCNC(=O)O
• InChI: InChI=1S/C28H48N9O19P3S/c1-28(2,21(40)24(41)32-8-6-17(38)31-9-10-60-26(42)15(29)5-3-4-7-33-27(43)44)12-53-59(50,51)56-58(48,49)52-11-16-20(55-57(45,46)47)19(39)25(54-16)37-14-36-18-22(30)34-13-35-23(18)37/h13-16,19-21,25,33,39-40H,3-12,29H2,1-2H3,(H,31,38)(H,32,41)(H,43,44)(H,48,49)(H,50,51)(H2,30,34,35)(H2,45,46,47)
• InChIKey: WVNRIRAXIQNXHS-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 438.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.72
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of [5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid (CID 155489621) is [5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid.

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

The canonical SMILES for [5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(N)CCCCNC(=O)O.

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

The InChIKey is WVNRIRAXIQNXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N9O19P3S/c1-28(2,21(40)24(41)32-8-6-17(38)31-9-10-60-26(42)15(29)5-3-4-7-33-27(43)44)12-53-59(50,51)56-58(48,49)52-11-16-20(55-57(45,46)47)19(39)25(54-16)37-14-36-18-22(30)34-13-35-23(18)37/h13-16,19-21,25,33,39-40H,3-12,29H2,1-2H3,(H,31,38)(H,32,41)(H,43,44)(H,48,49)(H,50,51)(H2,30,34,35)(H2,45,46,47).

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

[5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid has a molecular weight of 939.72 g/mol, XLogP of -1.57, 25 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 155489621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).