2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium

C22H36N6O4S+2 — CID 56978911

IUPAC2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium
SMILESCc1ncc(C[n+]2csc(CCOC(=O)[C@@H](N)CCC(=O)OCC[N+](C)(C)C)c2C)c(N)n1
InChIInChI=1S/C22H36N6O4S/c1-15-19(33-14-27(15)13-17-12-25-16(2)26-21(17)24)8-10-32-22(30)18(23)6-7-20(29)31-11-9-28(3,4)5/h12,14,18H,6-11,13,23H2,1-5H3,(H2,24,25,26)/q+2/t18-/m0/s1
InChIKeyDVBDHXBQIGDVQJ-SFHVURJKSA-N
MW480.64 g/mol
LogP0.52
Rot. Bonds12

About 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium

2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium (PubChem CID 56978911) has the molecular formula C22H36N6O4S+2 and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium
PubChem CID56978911
Molecular FormulaC22H36N6O4S+2
Molecular Weight480.64 g/mol
Exact Mass480.25
IUPAC Name2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium
SMILESCc1ncc(C[n+]2csc(CCOC(=O)[C@@H](N)CCC(=O)OCC[N+](C)(C)C)c2C)c(N)n1
InChIInChI=1S/C22H36N6O4S/c1-15-19(33-14-27(15)13-17-12-25-16(2)26-21(17)24)8-10-32-22(30)18(23)6-7-20(29)31-11-9-28(3,4)5/h12,14,18H,6-11,13,23H2,1-5H3,(H2,24,25,26)/q+2/t18-/m0/s1
InChIKeyDVBDHXBQIGDVQJ-SFHVURJKSA-N
XLogP0.52
TPSA134.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium (CID 56978911) is 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium is Cc1ncc(C[n+]2csc(CCOC(=O)[C@@H](N)CCC(=O)OCC[N+](C)(C)C)c2C)c(N)n1.
What is the InChIKey of 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium?
The InChIKey is DVBDHXBQIGDVQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36N6O4S/c1-15-19(33-14-27(15)13-17-12-25-16(2)26-21(17)24)8-10-32-22(30)18(23)6-7-20(29)31-11-9-28(3,4)5/h12,14,18H,6-11,13,23H2,1-5H3,(H2,24,25,26)/q+2/t18-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium?
2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium has a molecular weight of 480.64 g/mol, XLogP of 0.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 56978911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).