[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite

C23H25N5O5S — CID 18449474

IUPAC[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite
SMILESCCCn1c(=O)c2[nH]c(Cc3cccc(OS(=O)O)c3)nc2n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C23H25N5O5S/c1-2-11-28-22(29)20-21(27(23(28)30)12-10-15-6-8-17(24)9-7-15)26-19(25-20)14-16-4-3-5-18(13-16)33-34(31)32/h3-9,13H,2,10-12,14,24H2,1H3,(H,25,26)(H,31,32)
InChIKeyFOORZFLRJRUKIF-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.23
Rot. Bonds9

About [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite

[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite (PubChem CID 18449474) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite.

Molecular Properties

Compound Name[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite
PubChem CID18449474
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite
SMILESCCCn1c(=O)c2[nH]c(Cc3cccc(OS(=O)O)c3)nc2n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C23H25N5O5S/c1-2-11-28-22(29)20-21(27(23(28)30)12-10-15-6-8-17(24)9-7-15)26-19(25-20)14-16-4-3-5-18(13-16)33-34(31)32/h3-9,13H,2,10-12,14,24H2,1H3,(H,25,26)(H,31,32)
InChIKeyFOORZFLRJRUKIF-UHFFFAOYSA-N
XLogP2.23
TPSA145.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
CID 18449485
3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
CID 18449484
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449559
3-[2-(4-amino-3-chlorophenyl)ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-7H-purine-2,6-dione
CID 18449465
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449552
3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 18449502
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
CID 18449570
3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione
CID 18449430

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite?
The IUPAC name of [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite (CID 18449474) is [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite.
What is the SMILES notation for [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite?
The canonical SMILES for [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite is CCCn1c(=O)c2[nH]c(Cc3cccc(OS(=O)O)c3)nc2n(CCc2ccc(N)cc2)c1=O.
What is the InChIKey of [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite?
The InChIKey is FOORZFLRJRUKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-2-11-28-22(29)20-21(27(23(28)30)12-10-15-6-8-17(24)9-7-15)26-19(25-20)14-16-4-3-5-18(13-16)33-34(31)32/h3-9,13H,2,10-12,14,24H2,1H3,(H,25,26)(H,31,32).
What are the key properties of [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite?
[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite has a molecular weight of 483.55 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite is sourced from PubChem (CID 18449474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).