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

C12H16N2O7 — CID 7295978

IUPAC(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
SMILESCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O7/c1-20-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(5-15)21-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11-,12+/m0/s1
InChIKeyFWQYZYBZRPETDU-WHOHXGKFSA-N
MW300.27 g/mol
LogP-0.55
Rot. Bonds5

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

(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol (PubChem CID 7295978) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
PubChem CID7295978
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
SMILESCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O7/c1-20-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(5-15)21-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11-,12+/m0/s1
InChIKeyFWQYZYBZRPETDU-WHOHXGKFSA-N
XLogP-0.55
TPSA134.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7060162
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
CID 66238912
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
(2R,3S,4S,5S,6R)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209507
(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209508
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51694676

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol (CID 7295978) is (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol is COc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol?
The InChIKey is FWQYZYBZRPETDU-WHOHXGKFSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-20-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(5-15)21-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol has a molecular weight of 300.27 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol is sourced from PubChem (CID 7295978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).