4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride

C24H26FN5O6S — CID 138393285

IUPAC4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIInChI=1S/C24H26FN5O6S/c1-3-12-30-23(32)20-21(27-19-15-17(36-2)10-14-28(19)20)29(24(30)33)13-5-4-11-26-22(31)16-6-8-18(9-7-16)37(25,34)35/h6-10,14-15H,3-5,11-13H2,1-2H3,(H,26,31)
InChIKeyWUZBOJXXYMKMMF-UHFFFAOYSA-N
MW531.57 g/mol
LogP2.10
Rot. Bonds10

About 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride

4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 138393285) has the molecular formula C24H26FN5O6S and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride
PubChem CID138393285
Molecular FormulaC24H26FN5O6S
Molecular Weight531.57 g/mol
Exact Mass531.16
IUPAC Name4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIInChI=1S/C24H26FN5O6S/c1-3-12-30-23(32)20-21(27-19-15-17(36-2)10-14-28(19)20)29(24(30)33)13-5-4-11-26-22(31)16-6-8-18(9-7-16)37(25,34)35/h6-10,14-15H,3-5,11-13H2,1-2H3,(H,26,31)
InChIKeyWUZBOJXXYMKMMF-UHFFFAOYSA-N
XLogP2.10
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride (CID 138393285) is 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride is CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O.
What is the InChIKey of 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is WUZBOJXXYMKMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O6S/c1-3-12-30-23(32)20-21(27-19-15-17(36-2)10-14-28(19)20)29(24(30)33)13-5-4-11-26-22(31)16-6-8-18(9-7-16)37(25,34)35/h6-10,14-15H,3-5,11-13H2,1-2H3,(H,26,31).
What are the key properties of 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride?
4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 531.57 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 138393285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).