4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C30H50N9O20P3S — CID 155489693

About 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 155489693) has the molecular formula C30H50N9O20P3S and a molecular weight of 981.76 g/mol. Its IUPAC name is 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 155489693
• Molecular Formula: C30H50N9O20P3S
• Molecular Weight: 981.76 g/mol
• Exact Mass: 981.21
• IUPAC Name: 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic 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(CCCN)NC(=O)CCC(=O)O
• InChI: InChI=1S/C30H50N9O20P3S/c1-30(2,24(45)27(46)34-9-7-18(40)33-10-11-63-29(47)16(4-3-8-31)38-19(41)5-6-20(42)43)13-56-62(53,54)59-61(51,52)55-12-17-23(58-60(48,49)50)22(44)28(57-17)39-15-37-21-25(32)35-14-36-26(21)39/h14-17,22-24,28,44-45H,3-13,31H2,1-2H3,(H,33,40)(H,34,46)(H,38,41)(H,42,43)(H,51,52)(H,53,54)(H2,32,35,36)(H2,48,49,50)
• InChIKey: YUBJGHSLCQTEGX-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 456.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.76
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 155489693) is 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic 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(CCCN)NC(=O)CCC(=O)O.

What is the InChIKey of 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YUBJGHSLCQTEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N9O20P3S/c1-30(2,24(45)27(46)34-9-7-18(40)33-10-11-63-29(47)16(4-3-8-31)38-19(41)5-6-20(42)43)13-56-62(53,54)59-61(51,52)55-12-17-23(58-60(48,49)50)22(44)28(57-17)39-15-37-21-25(32)35-14-36-26(21)39/h14-17,22-24,28,44-45H,3-13,31H2,1-2H3,(H,33,40)(H,34,46)(H,38,41)(H,42,43)(H,51,52)(H,53,54)(H2,32,35,36)(H2,48,49,50).

What are the key properties of 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 981.76 g/mol, XLogP of -2.25, 27 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[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]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155489693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).