(2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H16FN5O6S — CID 24809875

IUPAC(2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(CSc2nc(F)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H16FN5O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2/t10-,12-,13-,16-/m1/s1
InChIKeyDOFPUVYHVJHXJM-XNIJJKJLSA-N
MW437.41 g/mol
LogP0.78
Rot. Bonds6

About (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 24809875) has the molecular formula C17H16FN5O6S and a molecular weight of 437.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID24809875
Molecular FormulaC17H16FN5O6S
Molecular Weight437.41 g/mol
Exact Mass437.08
IUPAC Name(2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(CSc2nc(F)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H16FN5O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2/t10-,12-,13-,16-/m1/s1
InChIKeyDOFPUVYHVJHXJM-XNIJJKJLSA-N
XLogP0.78
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-(4-Nitrobenzyl)-6-thioinosine
CID 65407
2-Hydroxy-5-nitrobenzylthioguanosine
CID 162449
S-(2-Hydroxy-5-nitrobenzyl)-6-thioinosine
CID 20055595
6-(4-Nitrobenzylthio)guanosine
CID 96048
6-Benzylthioinosine
CID 95263
(2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 15571954
N(6)-(4-Aminobenzyl)adenosine
CID 125347
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]oxolane-3,4-diol
CID 9910431
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877071
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877135
Adenosine, N-((4-nitrophenyl)methyl)-
CID 97481
p-NBTGR
CID 241893

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 24809875) is (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is O=[N+]([O-])c1ccc(CSc2nc(F)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DOFPUVYHVJHXJM-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H16FN5O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 437.41 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-fluoro-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 24809875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).