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

C17H18N6O6S — CID 6560355

IUPAC(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H18N6O6S/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,(H2,18,20,21)/t10-,12+,13+,16+/m0/s1
InChIKeyBRSNNJIJEZWSBU-MZXFEWSRSA-N
MW434.43 g/mol
LogP0.22
Rot. Bonds6

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

(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 6560355) has the molecular formula C17H18N6O6S and a molecular weight of 434.43 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID6560355
Molecular FormulaC17H18N6O6S
Molecular Weight434.43 g/mol
Exact Mass434.10
IUPAC Name(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H18N6O6S/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,(H2,18,20,21)/t10-,12+,13+,16+/m0/s1
InChIKeyBRSNNJIJEZWSBU-MZXFEWSRSA-N
XLogP0.22
TPSA182.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102337555
(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131878226
(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 127261544
(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46873903
(2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10768253
[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 6335125
[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 40552139
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide
CID 14503110
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 6560355) is (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BRSNNJIJEZWSBU-MZXFEWSRSA-N. The full InChI is InChI=1S/C17H18N6O6S/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,(H2,18,20,21)/t10-,12+,13+,16+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 434.43 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 6560355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).