4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride

C17H19ClFN5O7S — CID 122623476

IUPAC4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride
SMILESCl.NC1=NCN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC12C(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C17H18FN5O7S.ClH/c18-31(28,29)9-3-1-8(2-4-9)13(27)17-15(19)20-6-21-16(17)23(7-22-17)14-12(26)11(25)10(5-24)30-14;/h1-4,7,10-12,14,24-26H,5-6H2,(H2,19,20);1H/t10-,11-,12-,14-,17?;/m1./s1
InChIKeySLYQXYTVLPDVHR-NZKFHBLESA-N
MW491.89 g/mol
LogP-1.80
Rot. Bonds5

About 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride

4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride (PubChem CID 122623476) has the molecular formula C17H19ClFN5O7S and a molecular weight of 491.89 g/mol. Its IUPAC name is 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride.

Molecular Properties

Compound Name4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride
PubChem CID122623476
Molecular FormulaC17H19ClFN5O7S
Molecular Weight491.89 g/mol
Exact Mass491.07
IUPAC Name4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride
SMILESCl.NC1=NCN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC12C(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C17H18FN5O7S.ClH/c18-31(28,29)9-3-1-8(2-4-9)13(27)17-15(19)20-6-21-16(17)23(7-22-17)14-12(26)11(25)10(5-24)30-14;/h1-4,7,10-12,14,24-26H,5-6H2,(H2,19,20);1H/t10-,11-,12-,14-,17?;/m1./s1
InChIKeySLYQXYTVLPDVHR-NZKFHBLESA-N
XLogP-1.80
TPSA187.47 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-(5,6-diamino-2H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67350682
2,5-diamino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 56986147
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one
CID 175490734
2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid
CID 175433870
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405
4-sulfamoyl-N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974725
4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974451
(3R,4S,5R)-2-(4-amino-2H-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54568488
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
(2R,3R,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094040
2-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-3-carboxamide
CID 46873893
6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane
CID 161314698

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride?
The IUPAC name of 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride (CID 122623476) is 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride.
What is the SMILES notation for 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride?
The canonical SMILES for 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride is Cl.NC1=NCN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC12C(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride?
The InChIKey is SLYQXYTVLPDVHR-NZKFHBLESA-N. The full InChI is InChI=1S/C17H18FN5O7S.ClH/c18-31(28,29)9-3-1-8(2-4-9)13(27)17-15(19)20-6-21-16(17)23(7-22-17)14-12(26)11(25)10(5-24)30-14;/h1-4,7,10-12,14,24-26H,5-6H2,(H2,19,20);1H/t10-,11-,12-,14-,17?;/m1./s1.
What are the key properties of 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride?
4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride has a molecular weight of 491.89 g/mol, XLogP of -1.80, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride is sourced from PubChem (CID 122623476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).