[2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite

C25H28N4O5S — CID 91803065

IUPAC[2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite
SMILESO=c1[nH]c(=O)n(CCCCc2ccccc2OS(=O)O)c2nc(CCCCc3ccccc3)[nH]c12
InChIInChI=1S/C25H28N4O5S/c30-24-22-23(27-21(26-22)16-7-4-12-18-10-2-1-3-11-18)29(25(31)28-24)17-9-8-14-19-13-5-6-15-20(19)34-35(32)33/h1-3,5-6,10-11,13,15H,4,7-9,12,14,16-17H2,(H,26,27)(H,32,33)(H,28,30,31)
InChIKeyZTQREXNKXQCYND-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.52
Rot. Bonds12

About [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite

[2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite (PubChem CID 91803065) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite.

Molecular Properties

Compound Name[2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite
PubChem CID91803065
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite
SMILESO=c1[nH]c(=O)n(CCCCc2ccccc2OS(=O)O)c2nc(CCCCc3ccccc3)[nH]c12
InChIInChI=1S/C25H28N4O5S/c30-24-22-23(27-21(26-22)16-7-4-12-18-10-2-1-3-11-18)29(25(31)28-24)17-9-8-14-19-13-5-6-15-20(19)34-35(32)33/h1-3,5-6,10-11,13,15H,4,7-9,12,14,16-17H2,(H,26,27)(H,32,33)(H,28,30,31)
InChIKeyZTQREXNKXQCYND-UHFFFAOYSA-N
XLogP3.52
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
CID 82465406
5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82465294
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
N-(2-aminoethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(2-phenylethyl)propanamide
CID 120885616
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid
CID 122506037
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid
CID 163254787
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite?
The IUPAC name of [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite (CID 91803065) is [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite.
What is the SMILES notation for [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite?
The canonical SMILES for [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite is O=c1[nH]c(=O)n(CCCCc2ccccc2OS(=O)O)c2nc(CCCCc3ccccc3)[nH]c12.
What is the InChIKey of [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite?
The InChIKey is ZTQREXNKXQCYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c30-24-22-23(27-21(26-22)16-7-4-12-18-10-2-1-3-11-18)29(25(31)28-24)17-9-8-14-19-13-5-6-15-20(19)34-35(32)33/h1-3,5-6,10-11,13,15H,4,7-9,12,14,16-17H2,(H,26,27)(H,32,33)(H,28,30,31).
What are the key properties of [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite?
[2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite has a molecular weight of 496.59 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite is sourced from PubChem (CID 91803065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).