(1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide

C12H17BrN4O2S — CID 175639566

IUPAC(1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide
SMILESCc1ncc(C[n+]2csc([C@H](O)CO)c2C)c(N)n1.[Br-]
InChIInChI=1S/C12H17N4O2S.BrH/c1-7-11(10(18)5-17)19-6-16(7)4-9-3-14-8(2)15-12(9)13;/h3,6,10,17-18H,4-5H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1/t10-;/m1./s1
InChIKeyHJSDVJAOCIKOFH-HNCPQSOCSA-M
MW361.27 g/mol
LogP-2.90
Rot. Bonds4

About (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide

(1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide (PubChem CID 175639566) has the molecular formula C12H17BrN4O2S and a molecular weight of 361.27 g/mol. Its IUPAC name is (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide.

Molecular Properties

Compound Name(1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide
PubChem CID175639566
Molecular FormulaC12H17BrN4O2S
Molecular Weight361.27 g/mol
Exact Mass360.03
IUPAC Name(1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide
SMILESCc1ncc(C[n+]2csc([C@H](O)CO)c2C)c(N)n1.[Br-]
InChIInChI=1S/C12H17N4O2S.BrH/c1-7-11(10(18)5-17)19-6-16(7)4-9-3-14-8(2)15-12(9)13;/h3,6,10,17-18H,4-5H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1/t10-;/m1./s1
InChIKeyHJSDVJAOCIKOFH-HNCPQSOCSA-M
XLogP-2.90
TPSA96.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 5-2.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide?
The IUPAC name of (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide (CID 175639566) is (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide.
What is the SMILES notation for (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide?
The canonical SMILES for (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide is Cc1ncc(C[n+]2csc([C@H](O)CO)c2C)c(N)n1.[Br-].
What is the InChIKey of (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide?
The InChIKey is HJSDVJAOCIKOFH-HNCPQSOCSA-M. The full InChI is InChI=1S/C12H17N4O2S.BrH/c1-7-11(10(18)5-17)19-6-16(7)4-9-3-14-8(2)15-12(9)13;/h3,6,10,17-18H,4-5H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1/t10-;/m1./s1.
What are the key properties of (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide?
(1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide has a molecular weight of 361.27 g/mol, XLogP of -2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide is sourced from PubChem (CID 175639566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).