5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid

C15H23N5O8 — CID 11112170

IUPAC5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid
SMILESCN1CCN(C(=O)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)O)CC1
InChIInChI=1S/C15H23N5O8/c1-18-2-4-19(5-3-18)13(25)8-9(15(26)27)20(17-16-8)14-12(24)11(23)10(22)7(6-21)28-14/h7,10-12,14,21-24H,2-6H2,1H3,(H,26,27)/t7-,10-,11+,12-,14-/m1/s1
InChIKeyXXGTXAKQNZJFSO-CMJKDKDHSA-N
MW401.38 g/mol
LogP-3.66
Rot. Bonds4

About 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid

5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid (PubChem CID 11112170) has the molecular formula C15H23N5O8 and a molecular weight of 401.38 g/mol. Its IUPAC name is 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid
PubChem CID11112170
Molecular FormulaC15H23N5O8
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Name5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid
SMILESCN1CCN(C(=O)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)O)CC1
InChIInChI=1S/C15H23N5O8/c1-18-2-4-19(5-3-18)13(25)8-9(15(26)27)20(17-16-8)14-12(24)11(23)10(22)7(6-21)28-14/h7,10-12,14,21-24H,2-6H2,1H3,(H,26,27)/t7-,10-,11+,12-,14-/m1/s1
InChIKeyXXGTXAKQNZJFSO-CMJKDKDHSA-N
XLogP-3.66
TPSA181.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 5-3.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide
CID 10896340
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(furan-2-carbonyl)triazole-4-carboxamide
CID 123600049
5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide
CID 23271394
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate
CID 159157462
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
CID 163726228
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
CID 159557181
dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate
CID 54725842
4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
CID 54410292
[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 163919460
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid (CID 11112170) is 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid is CN1CCN(C(=O)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)O)CC1.
What is the InChIKey of 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid?
The InChIKey is XXGTXAKQNZJFSO-CMJKDKDHSA-N. The full InChI is InChI=1S/C15H23N5O8/c1-18-2-4-19(5-3-18)13(25)8-9(15(26)27)20(17-16-8)14-12(24)11(23)10(22)7(6-21)28-14/h7,10-12,14,21-24H,2-6H2,1H3,(H,26,27)/t7-,10-,11+,12-,14-/m1/s1.
What are the key properties of 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid?
5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid has a molecular weight of 401.38 g/mol, XLogP of -3.66, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 11112170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).