(2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol

C17H17N5O6S — CID 87081441

IUPAC(2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol
SMILESO=[N+]([O-])C(c1ccccc1)C(OS)[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17N5O6S/c23-12-13(24)17(21-8-20-10-6-18-7-19-16(10)21)27-15(12)14(28-29)11(22(25)26)9-4-2-1-3-5-9/h1-8,11-15,17,23-24,29H/t11?,12-,13+,14?,15-,17+/m0/s1
InChIKeyBGZBQEZGQXHPNW-DDRDWXHXSA-N
MW419.42 g/mol
LogP0.69
Rot. Bonds6

About (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol

(2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol (PubChem CID 87081441) has the molecular formula C17H17N5O6S and a molecular weight of 419.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol
PubChem CID87081441
Molecular FormulaC17H17N5O6S
Molecular Weight419.42 g/mol
Exact Mass419.09
IUPAC Name(2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol
SMILESO=[N+]([O-])C(c1ccccc1)C(OS)[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17N5O6S/c23-12-13(24)17(21-8-20-10-6-18-7-19-16(10)21)27-15(12)14(28-29)11(22(25)26)9-4-2-1-3-5-9/h1-8,11-15,17,23-24,29H/t11?,12-,13+,14?,15-,17+/m0/s1
InChIKeyBGZBQEZGQXHPNW-DDRDWXHXSA-N
XLogP0.69
TPSA145.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 50.69
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine
CID 10579148
[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
CID 163766650
[[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677306
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-purin-9-yloxolan-3-ol
CID 159661828
(3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one
CID 16737831
[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid
CID 76783715
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 75277402
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11593034
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol (CID 87081441) is (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol is O=[N+]([O-])C(c1ccccc1)C(OS)[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol?
The InChIKey is BGZBQEZGQXHPNW-DDRDWXHXSA-N. The full InChI is InChI=1S/C17H17N5O6S/c23-12-13(24)17(21-8-20-10-6-18-7-19-16(10)21)27-15(12)14(28-29)11(22(25)26)9-4-2-1-3-5-9/h1-8,11-15,17,23-24,29H/t11?,12-,13+,14?,15-,17+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol?
(2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol has a molecular weight of 419.42 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol is sourced from PubChem (CID 87081441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).