(3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol

C22H22N2O7S — CID 145203744

IUPAC(3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol
SMILESCS(=O)(=O)c1ccc(-c2cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)c3[nH]ncc3c2)cc1
InChIInChI=1S/C22H22N2O7S/c1-32(29,30)16-5-2-12(3-6-16)14-8-13(19-15(9-14)10-23-24-19)4-7-17-20(26)22(28)21(27)18(11-25)31-17/h2-3,5-6,8-10,17-18,20-22,25-28H,11H2,1H3,(H,23,24)/t17?,18?,20?,21-,22?/m1/s1
InChIKeyRKKNZIFREPLJDH-VSVCISSFSA-N
MW458.49 g/mol
LogP-0.17
Rot. Bonds3

About (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol

(3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol (PubChem CID 145203744) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol
PubChem CID145203744
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name(3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol
SMILESCS(=O)(=O)c1ccc(-c2cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)c3[nH]ncc3c2)cc1
InChIInChI=1S/C22H22N2O7S/c1-32(29,30)16-5-2-12(3-6-16)14-8-13(19-15(9-14)10-23-24-19)4-7-17-20(26)22(28)21(27)18(11-25)31-17/h2-3,5-6,8-10,17-18,20-22,25-28H,11H2,1H3,(H,23,24)/t17?,18?,20?,21-,22?/m1/s1
InChIKeyRKKNZIFREPLJDH-VSVCISSFSA-N
XLogP-0.17
TPSA152.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol
CID 166797451
N-cyclopentyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-1H-indazole-5-carboxamide
CID 166797449
2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 123214543
2-(hydroxymethyl)-6-[2-[5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol
CID 123480861
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol
CID 144652763
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[5-[2-[(2R,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]pyrazin-2-yl]ethynyl]oxane-3,4,5-triol
CID 144652916
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 76684246
2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol
CID 123297562
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 76684947
2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123724810
7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid
CID 161076297
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[1'-methylsulfonyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol
CID 90251123

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol?
The IUPAC name of (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol (CID 145203744) is (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol.
What is the SMILES notation for (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol?
The canonical SMILES for (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol is CS(=O)(=O)c1ccc(-c2cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)c3[nH]ncc3c2)cc1.
What is the InChIKey of (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol?
The InChIKey is RKKNZIFREPLJDH-VSVCISSFSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-32(29,30)16-5-2-12(3-6-16)14-8-13(19-15(9-14)10-23-24-19)4-7-17-20(26)22(28)21(27)18(11-25)31-17/h2-3,5-6,8-10,17-18,20-22,25-28H,11H2,1H3,(H,23,24)/t17?,18?,20?,21-,22?/m1/s1.
What are the key properties of (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol?
(3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol has a molecular weight of 458.49 g/mol, XLogP of -0.17, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(hydroxymethyl)-6-[2-[5-(4-methylsulfonylphenyl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 145203744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).