[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H16NO13P3S — CID 10303040

IUPAC[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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
InChIInChI=1S/C12H16NO13P3S/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)/t7-,9-,10-,11-/m1/s1
InChIKeyCIAGCYTVMPWBBD-QCNRFFRDSA-N
MW507.24 g/mol
LogP0.80
Rot. Bonds8

About [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10303040) has the molecular formula C12H16NO13P3S and a molecular weight of 507.24 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID10303040
Molecular FormulaC12H16NO13P3S
Molecular Weight507.24 g/mol
Exact Mass506.96
IUPAC Name[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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
InChIInChI=1S/C12H16NO13P3S/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)/t7-,9-,10-,11-/m1/s1
InChIKeyCIAGCYTVMPWBBD-QCNRFFRDSA-N
XLogP0.80
TPSA222.40 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.24
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10303040) is [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CIAGCYTVMPWBBD-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H16NO13P3S/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)/t7-,9-,10-,11-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 507.24 g/mol, XLogP of 0.80, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10303040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).