8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

C11H14N4O4S2 — CID 40611074

IUPAC8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(S[C@H]3CCS(=O)(=O)C3)nc2n(C)c1=O
InChIInChI=1S/C11H14N4O4S2/c1-14-8-7(9(16)15(2)11(14)17)12-10(13-8)20-6-3-4-21(18,19)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyIIDPKYCYPFMYEZ-LURJTMIESA-N
MW330.39 g/mol
LogP-0.76
Rot. Bonds2

About 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 40611074) has the molecular formula C11H14N4O4S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID40611074
Molecular FormulaC11H14N4O4S2
Molecular Weight330.39 g/mol
Exact Mass330.05
IUPAC Name8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(S[C@H]3CCS(=O)(=O)C3)nc2n(C)c1=O
InChIInChI=1S/C11H14N4O4S2/c1-14-8-7(9(16)15(2)11(14)17)12-10(13-8)20-6-3-4-21(18,19)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyIIDPKYCYPFMYEZ-LURJTMIESA-N
XLogP-0.76
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (CID 40611074) is 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(S[C@H]3CCS(=O)(=O)C3)nc2n(C)c1=O.
What is the InChIKey of 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is IIDPKYCYPFMYEZ-LURJTMIESA-N. The full InChI is InChI=1S/C11H14N4O4S2/c1-14-8-7(9(16)15(2)11(14)17)12-10(13-8)20-6-3-4-21(18,19)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-/m0/s1.
What are the key properties of 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 330.39 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 40611074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).