[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite

C17H16FN5O5S — CID 87855304

IUPAC[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
SMILESNc1ncnc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@]1(O)SF
InChIInChI=1S/C17H16FN5O5S/c18-29-17(27)13(26)10(6-24)28-16(17,12(25)9-4-2-1-3-5-9)23-8-22-11-14(19)20-7-21-15(11)23/h1-5,7-8,10,13,24,26-27H,6H2,(H2,19,20,21)/t10-,13-,16-,17+/m1/s1
InChIKeyCHBRBHRBBOTSMP-IXZQUYOESA-N
MW421.41 g/mol
LogP0.00
Rot. Bonds5

About [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite

[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite (PubChem CID 87855304) has the molecular formula C17H16FN5O5S and a molecular weight of 421.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
PubChem CID87855304
Molecular FormulaC17H16FN5O5S
Molecular Weight421.41 g/mol
Exact Mass421.09
IUPAC Name[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
SMILESNc1ncnc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@]1(O)SF
InChIInChI=1S/C17H16FN5O5S/c18-29-17(27)13(26)10(6-24)28-16(17,12(25)9-4-2-1-3-5-9)23-8-22-11-14(19)20-7-21-15(11)23/h1-5,7-8,10,13,24,26-27H,6H2,(H2,19,20,21)/t10-,13-,16-,17+/m1/s1
InChIKeyCHBRBHRBBOTSMP-IXZQUYOESA-N
XLogP0.00
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone
CID 87923786
1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one
CID 67878995
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxamide
CID 67710729
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
[(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 69290009
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
CID 145099504
[(2R,3S,4R,5R)-2,3-difluoro-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 141214433

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite?
The IUPAC name of [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite (CID 87855304) is [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite.
What is the SMILES notation for [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite?
The canonical SMILES for [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite is Nc1ncnc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@]1(O)SF.
What is the InChIKey of [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite?
The InChIKey is CHBRBHRBBOTSMP-IXZQUYOESA-N. The full InChI is InChI=1S/C17H16FN5O5S/c18-29-17(27)13(26)10(6-24)28-16(17,12(25)9-4-2-1-3-5-9)23-8-22-11-14(19)20-7-21-15(11)23/h1-5,7-8,10,13,24,26-27H,6H2,(H2,19,20,21)/t10-,13-,16-,17+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite?
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite has a molecular weight of 421.41 g/mol, XLogP of 0.00, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite is sourced from PubChem (CID 87855304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).