4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride

C21H26FN5O5S — CID 10390375

IUPAC4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2[nH]c(CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H26FN5O5S/c1-3-12-26-18-17(20(29)27(13-4-2)21(26)30)24-16(25-18)6-5-11-23-19(28)14-7-9-15(10-8-14)33(22,31)32/h7-10H,3-6,11-13H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyNTTROYHIODZBSX-UHFFFAOYSA-N
MW479.53 g/mol
LogP1.73
Rot. Bonds10

About 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride

4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 10390375) has the molecular formula C21H26FN5O5S and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
PubChem CID10390375
Molecular FormulaC21H26FN5O5S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC Name4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2[nH]c(CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H26FN5O5S/c1-3-12-26-18-17(20(29)27(13-4-2)21(26)30)24-16(25-18)6-5-11-23-19(28)14-7-9-15(10-8-14)33(22,31)32/h7-10H,3-6,11-13H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyNTTROYHIODZBSX-UHFFFAOYSA-N
XLogP1.73
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride (CID 10390375) is 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride is CCCn1c(=O)c2[nH]c(CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is NTTROYHIODZBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O5S/c1-3-12-26-18-17(20(29)27(13-4-2)21(26)30)24-16(25-18)6-5-11-23-19(28)14-7-9-15(10-8-14)33(22,31)32/h7-10H,3-6,11-13H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride?
4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 479.53 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 10390375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).