3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione

C13H13N5O2S2 — CID 2990102

IUPAC3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Sc2nc(C)cs2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H13N5O2S2/c1-4-5-18-8-9(17(3)11(20)16-10(8)19)15-12(18)22-13-14-7(2)6-21-13/h4,6H,1,5H2,2-3H3,(H,16,19,20)
InChIKeyVGUQVCQXXCXSIB-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.53
Rot. Bonds4

About 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione

3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione (PubChem CID 2990102) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione
PubChem CID2990102
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC Name3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Sc2nc(C)cs2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H13N5O2S2/c1-4-5-18-8-9(17(3)11(20)16-10(8)19)15-12(18)22-13-14-7(2)6-21-13/h4,6H,1,5H2,2-3H3,(H,16,19,20)
InChIKeyVGUQVCQXXCXSIB-UHFFFAOYSA-N
XLogP1.53
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione (CID 2990102) is 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione is C=CCn1c(Sc2nc(C)cs2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione?
The InChIKey is VGUQVCQXXCXSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c1-4-5-18-8-9(17(3)11(20)16-10(8)19)15-12(18)22-13-14-7(2)6-21-13/h4,6H,1,5H2,2-3H3,(H,16,19,20).
What are the key properties of 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione?
3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione has a molecular weight of 335.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 2990102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).