8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione

C11H16N4O4S — CID 155185564

IUPAC8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(SCCCC(O)O)nc2n(C)c1=O
InChIInChI=1S/C11H16N4O4S/c1-14-8-7(9(18)15(2)11(14)19)12-10(13-8)20-5-3-4-6(16)17/h6,16-17H,3-5H2,1-2H3,(H,12,13)
InChIKeyMVXPSOHZRPVFEV-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.86
Rot. Bonds5

About 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 155185564) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID155185564
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(SCCCC(O)O)nc2n(C)c1=O
InChIInChI=1S/C11H16N4O4S/c1-14-8-7(9(18)15(2)11(14)19)12-10(13-8)20-5-3-4-6(16)17/h6,16-17H,3-5H2,1-2H3,(H,12,13)
InChIKeyMVXPSOHZRPVFEV-UHFFFAOYSA-N
XLogP-0.86
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 985833
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745
1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione
CID 91650442
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 155514100

Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 155185564) is 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(SCCCC(O)O)nc2n(C)c1=O.
What is the InChIKey of 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is MVXPSOHZRPVFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-14-8-7(9(18)15(2)11(14)19)12-10(13-8)20-5-3-4-6(16)17/h6,16-17H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 300.34 g/mol, XLogP of -0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 155185564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).