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

C23H24FN5O6S — CID 155513958

IUPAC4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIInChI=1S/C23H24FN5O6S/c1-3-11-29-22(31)19-20(26-18-14-16(35-2)9-13-27(18)19)28(23(29)32)12-4-10-25-21(30)15-5-7-17(8-6-15)36(24,33)34/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,25,30)
InChIKeyQNCALQNHCSHYFR-UHFFFAOYSA-N
MW517.54 g/mol
LogP1.71
Rot. Bonds9

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

4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 155513958) has the molecular formula C23H24FN5O6S and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
PubChem CID155513958
Molecular FormulaC23H24FN5O6S
Molecular Weight517.54 g/mol
Exact Mass517.14
IUPAC Name4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIInChI=1S/C23H24FN5O6S/c1-3-11-29-22(31)19-20(26-18-14-16(35-2)9-13-27(18)19)28(23(29)32)12-4-10-25-21(30)15-5-7-17(8-6-15)36(24,33)34/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,25,30)
InChIKeyQNCALQNHCSHYFR-UHFFFAOYSA-N
XLogP1.71
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 51.71
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-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride (CID 155513958) is 4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride is CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O.
What is the InChIKey of 4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is QNCALQNHCSHYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O6S/c1-3-11-29-22(31)19-20(26-18-14-16(35-2)9-13-27(18)19)28(23(29)32)12-4-10-25-21(30)15-5-7-17(8-6-15)36(24,33)34/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,25,30).
What are the key properties of 4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride?
4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 517.54 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 155513958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).