3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine

C10H11N6S+ — CID 155289177

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine
SMILESCc1nc(C[n+]2cnc(N)c3[nH]cnc32)cs1
InChIInChI=1S/C10H10N6S/c1-6-15-7(3-17-6)2-16-5-14-9(11)8-10(16)13-4-12-8/h3-5H,2H2,1H3,(H2,11,12,13)/p+1
InChIKeyONVWEGJZYXSORW-UHFFFAOYSA-O
MW247.31 g/mol
LogP0.64
Rot. Bonds2

About 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine

3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine (PubChem CID 155289177) has the molecular formula C10H11N6S+ and a molecular weight of 247.31 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine
PubChem CID155289177
Molecular FormulaC10H11N6S+
Molecular Weight247.31 g/mol
Exact Mass247.08
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine
SMILESCc1nc(C[n+]2cnc(N)c3[nH]cnc32)cs1
InChIInChI=1S/C10H10N6S/c1-6-15-7(3-17-6)2-16-5-14-9(11)8-10(16)13-4-12-8/h3-5H,2H2,1H3,(H2,11,12,13)/p+1
InChIKeyONVWEGJZYXSORW-UHFFFAOYSA-O
XLogP0.64
TPSA84.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine (CID 155289177) is 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine is Cc1nc(C[n+]2cnc(N)c3[nH]cnc32)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine?
The InChIKey is ONVWEGJZYXSORW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N6S/c1-6-15-7(3-17-6)2-16-5-14-9(11)8-10(16)13-4-12-8/h3-5H,2H2,1H3,(H2,11,12,13)/p+1.
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine?
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine has a molecular weight of 247.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-7H-purin-3-ium-6-amine is sourced from PubChem (CID 155289177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).