4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione

C12H17N4O2S+ — CID 78207032

IUPAC4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
SMILESCC(C)CN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O
InChIInChI=1S/C12H17N4O2S/c1-7(2)6-16-10(17)8-9(14(3)12(16)18)13-11-15(8)4-5-19-11/h7-8H,4-6H2,1-3H3/q+1
InChIKeyMMVNNQSVWMORKS-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.43
Rot. Bonds2

About 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione

4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione (PubChem CID 78207032) has the molecular formula C12H17N4O2S+ and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
PubChem CID78207032
Molecular FormulaC12H17N4O2S+
Molecular Weight281.36 g/mol
Exact Mass281.11
IUPAC Name4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
SMILESCC(C)CN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O
InChIInChI=1S/C12H17N4O2S/c1-7(2)6-16-10(17)8-9(14(3)12(16)18)13-11-15(8)4-5-19-11/h7-8H,4-6H2,1-3H3/q+1
InChIKeyMMVNNQSVWMORKS-UHFFFAOYSA-N
XLogP0.43
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The IUPAC name of 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione (CID 78207032) is 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione.
What is the SMILES notation for 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The canonical SMILES for 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione is CC(C)CN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O.
What is the InChIKey of 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The InChIKey is MMVNNQSVWMORKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O2S/c1-7(2)6-16-10(17)8-9(14(3)12(16)18)13-11-15(8)4-5-19-11/h7-8H,4-6H2,1-3H3/q+1.
What are the key properties of 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione has a molecular weight of 281.36 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione is sourced from PubChem (CID 78207032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).