2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid

C29H46N7O20P3S — CID 58764724

About 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid

2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid (PubChem CID 58764724) has the molecular formula C29H46N7O20P3S and a molecular weight of 937.70 g/mol. Its IUPAC name is 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid
• PubChem CID: 58764724
• Molecular Formula: C29H46N7O20P3S
• Molecular Weight: 937.70 g/mol
• Exact Mass: 937.17
• IUPAC Name: 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCC1C(=O)O
• InChI: InChI=1S/C29H46N7O20P3S/c1-27(2,22(40)25(41)32-7-5-17(37)31-8-9-60-18(38)10-29(44)6-4-15(29)26(42)43)12-53-59(50,51)56-58(48,49)52-11-16-20(55-57(45,46)47)21(39)28(3,54-16)36-14-35-19-23(30)33-13-34-24(19)36/h13-16,20-22,39-40,44H,4-12H2,1-3H3,(H,31,37)(H,32,41)(H,42,43)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)
• InChIKey: UBUUZMRATJGHAI-UHFFFAOYSA-N
• XLogP: -1.55
• TPSA: 421.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.70
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	11
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 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid?

The IUPAC name of 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid (CID 58764724) is 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid.

What is the SMILES notation for 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid?

The canonical SMILES for 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCC1C(=O)O.

What is the InChIKey of 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid?

The InChIKey is UBUUZMRATJGHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N7O20P3S/c1-27(2,22(40)25(41)32-7-5-17(37)31-8-9-60-18(38)10-29(44)6-4-15(29)26(42)43)12-53-59(50,51)56-58(48,49)52-11-16-20(55-57(45,46)47)21(39)28(3,54-16)36-14-35-19-23(30)33-13-34-24(19)36/h13-16,20-22,39-40,44H,4-12H2,1-3H3,(H,31,37)(H,32,41)(H,42,43)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47).

What are the key properties of 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid?

2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid has a molecular weight of 937.70 g/mol, XLogP of -1.55, 22 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 58764724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).