(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol

C12H16N2O6 — CID 7065044

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
SMILESCc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11+,12+/m0/s1
InChIKeyYPSRIGRTTBFRQB-IRCOFANPSA-N
MW284.27 g/mol
LogP-0.25
Rot. Bonds4

About (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol (PubChem CID 7065044) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
PubChem CID7065044
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
SMILESCc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11+,12+/m0/s1
InChIKeyYPSRIGRTTBFRQB-IRCOFANPSA-N
XLogP-0.25
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol with MolForge

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Related Compounds

2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
(2S,3S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7441609
2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 2848789
(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 22524556
2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol
CID 2848917
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074
2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848761
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol (CID 7065044) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol is Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol?
The InChIKey is YPSRIGRTTBFRQB-IRCOFANPSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol has a molecular weight of 284.27 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol is sourced from PubChem (CID 7065044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).