2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C16H18N6O7S — CID 174553424

IUPAC2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C9H12N2O5S.C7H6N4O2/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7;8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h2,4-7,12-14H,1H2,(H2,10,15);1-4H,(H2,8,9)/t4-,5-,6-,7-;/m1./s1
InChIKeyFIJLXSALIKUWIC-QKVQOOBNSA-N
MW438.42 g/mol
LogP-2.52
Rot. Bonds3

About 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 174553424) has the molecular formula C16H18N6O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID174553424
Molecular FormulaC16H18N6O7S
Molecular Weight438.42 g/mol
Exact Mass438.10
IUPAC Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C9H12N2O5S.C7H6N4O2/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7;8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h2,4-7,12-14H,1H2,(H2,10,15);1-4H,(H2,8,9)/t4-,5-,6-,7-;/m1./s1
InChIKeyFIJLXSALIKUWIC-QKVQOOBNSA-N
XLogP-2.52
TPSA218.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide
CID 10334117
[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 11501455
[[(2S,3R,4S,5S)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663693
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]thiophene-3-carboxamide
CID 10038171
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanyl-1,3-thiazole-4-carboxamide
CID 14078412
4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2-carboxamide
CID 91120633
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-thiazole-3-carboxamide
CID 154664844
5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-thiazole-3-carboxamide
CID 154664836
2-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-1,3-thiazole-4-carboxamide
CID 102094566
(3R,4R,5S,6R)-2-(2-amino-1,3-thiazol-4-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88737553
2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanyl-1,3-thiazole-4-carboxamide
CID 14078420
4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate
CID 122194234

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 174553424) is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.Nc1n[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is FIJLXSALIKUWIC-QKVQOOBNSA-N. The full InChI is InChI=1S/C9H12N2O5S.C7H6N4O2/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7;8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h2,4-7,12-14H,1H2,(H2,10,15);1-4H,(H2,8,9)/t4-,5-,6-,7-;/m1./s1.
What are the key properties of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 438.42 g/mol, XLogP of -2.52, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide;1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 174553424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).