triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C12H25N4O13P3S — CID 10303039

IUPACtriazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESO=P([O-])(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C12H16NO13P3S.3H3N/c14-9-7(5-23-28(19,20)26-29(21,22)25-27(16,17)18)24-11(10(9)15)12-13-6-3-1-2-4-8(6)30-12;;;/h1-4,7,9-11,14-15H,5H2,(H,19,20)(H,21,22)(H2,16,17,18);3*1H3/t7-,9-,10-,11-;;;/m1.../s1
InChIKeyZEHKUDRZSOUKPN-OGQAQANPSA-N
MW558.34 g/mol
LogP0.03
Rot. Bonds8

About triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 10303039) has the molecular formula C12H25N4O13P3S and a molecular weight of 558.34 g/mol. Its IUPAC name is triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Nametriazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID10303039
Molecular FormulaC12H25N4O13P3S
Molecular Weight558.34 g/mol
Exact Mass558.04
IUPAC Nametriazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESO=P([O-])(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C12H16NO13P3S.3H3N/c14-9-7(5-23-28(19,20)26-29(21,22)25-27(16,17)18)24-11(10(9)15)12-13-6-3-1-2-4-8(6)30-12;;;/h1-4,7,9-11,14-15H,5H2,(H,19,20)(H,21,22)(H2,16,17,18);3*1H3/t7-,9-,10-,11-;;;/m1.../s1
InChIKeyZEHKUDRZSOUKPN-OGQAQANPSA-N
XLogP0.03
TPSA340.39 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.34
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate with MolForge

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Related Compounds

trisodium;[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 165412629
[[[(2R,3S,4R,5R)-5-(5-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 134978390
trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 11049564
[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 135873450
[(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521899
disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate
CID 78291285
[[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 140617310
(2R,3R,4S,5R)-2-(6-chloro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57499565
trisodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 137199536
hexasodium;[[[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159845955
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid
CID 173228470

Frequently Asked Questions

What is the IUPAC name of triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 10303039) is triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is O=P([O-])(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O.[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is ZEHKUDRZSOUKPN-OGQAQANPSA-N. The full InChI is InChI=1S/C12H16NO13P3S.3H3N/c14-9-7(5-23-28(19,20)26-29(21,22)25-27(16,17)18)24-11(10(9)15)12-13-6-3-1-2-4-8(6)30-12;;;/h1-4,7,9-11,14-15H,5H2,(H,19,20)(H,21,22)(H2,16,17,18);3*1H3/t7-,9-,10-,11-;;;/m1.../s1.
What are the key properties of triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 558.34 g/mol, XLogP of 0.03, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;[[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 10303039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).