[4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium

C10H16N5O4S+ — CID 59039653

IUPAC[4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium
SMILES[2H]Nc1nc(SCC(=O)O)nc([N+](C)(C)CC(=O)OC)n1
InChIInChI=1S/C10H15N5O4S/c1-15(2,4-7(18)19-3)9-12-8(11)13-10(14-9)20-5-6(16)17/h4-5H2,1-3H3,(H2-,11,12,13,14,16,17)/p+1/i/hD
InChIKeyKUEWHQZLFFSWMP-DYCDLGHISA-O
MW303.34 g/mol
LogP-0.63
Rot. Bonds7

About [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium

[4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium (PubChem CID 59039653) has the molecular formula C10H16N5O4S+ and a molecular weight of 303.34 g/mol. Its IUPAC name is [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium.

Molecular Properties

Compound Name[4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium
PubChem CID59039653
Molecular FormulaC10H16N5O4S+
Molecular Weight303.34 g/mol
Exact Mass303.10
IUPAC Name[4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium
SMILES[2H]Nc1nc(SCC(=O)O)nc([N+](C)(C)CC(=O)OC)n1
InChIInChI=1S/C10H15N5O4S/c1-15(2,4-7(18)19-3)9-12-8(11)13-10(14-9)20-5-6(16)17/h4-5H2,1-3H3,(H2-,11,12,13,14,16,17)/p+1/i/hD
InChIKeyKUEWHQZLFFSWMP-DYCDLGHISA-O
XLogP-0.63
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium?
The IUPAC name of [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium (CID 59039653) is [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium.
What is the SMILES notation for [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium?
The canonical SMILES for [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium is [2H]Nc1nc(SCC(=O)O)nc([N+](C)(C)CC(=O)OC)n1.
What is the InChIKey of [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium?
The InChIKey is KUEWHQZLFFSWMP-DYCDLGHISA-O. The full InChI is InChI=1S/C10H15N5O4S/c1-15(2,4-7(18)19-3)9-12-8(11)13-10(14-9)20-5-6(16)17/h4-5H2,1-3H3,(H2-,11,12,13,14,16,17)/p+1/i/hD.
What are the key properties of [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium?
[4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium has a molecular weight of 303.34 g/mol, XLogP of -0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carboxymethylsulfanyl)-6-(deuterioamino)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium is sourced from PubChem (CID 59039653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).