(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol

C9H12N2O6 — CID 90014729

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1c[nH]cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12N2O6/c12-3-6-7(13)8(14)9(17-6)4-1-10-2-5(4)11(15)16/h1-2,6-10,12-14H,3H2/t6-,7-,8-,9+/m1/s1
InChIKeyYMEATJYWFNHXKD-BGZDPUMWSA-N
MW244.20 g/mol
LogP-0.92
Rot. Bonds3

About (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol (PubChem CID 90014729) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol
PubChem CID90014729
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1c[nH]cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12N2O6/c12-3-6-7(13)8(14)9(17-6)4-1-10-2-5(4)11(15)16/h1-2,6-10,12-14H,3H2/t6-,7-,8-,9+/m1/s1
InChIKeyYMEATJYWFNHXKD-BGZDPUMWSA-N
XLogP-0.92
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol
CID 69486201
(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154315682
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol
CID 67175144
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
CID 100936426
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol
CID 142547181
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(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
(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole
CID 67980935
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
CID 175419624
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol (CID 90014729) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol is O=[N+]([O-])c1c[nH]cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol?
The InChIKey is YMEATJYWFNHXKD-BGZDPUMWSA-N. The full InChI is InChI=1S/C9H12N2O6/c12-3-6-7(13)8(14)9(17-6)4-1-10-2-5(4)11(15)16/h1-2,6-10,12-14H,3H2/t6-,7-,8-,9+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol has a molecular weight of 244.20 g/mol, XLogP of -0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol is sourced from PubChem (CID 90014729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).