(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol

C9H12N2O6 — CID 3008473

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C9H12N2O6/c12-4-6-7(13)8(14)9(17-6)10-2-1-5(3-10)11(15)16/h1-3,6-9,12-14H,4H2/t6-,7-,8-,9-/m1/s1
InChIKeyYCESYCIZPBRSAM-FNCVBFRFSA-N
MW244.20 g/mol
LogP-0.99
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol (PubChem CID 3008473) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
PubChem CID3008473
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C9H12N2O6/c12-4-6-7(13)8(14)9(17-6)10-2-1-5(3-10)11(15)16/h1-3,6-9,12-14H,4H2/t6-,7-,8-,9-/m1/s1
InChIKeyYCESYCIZPBRSAM-FNCVBFRFSA-N
XLogP-0.99
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213
(2R,3S,4R)-2-(hydroxymethyl)-5-(4-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11481961
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitroindol-1-yl)oxolane-3,4-diol
CID 11197152
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-nitroindol-1-yl)oxolane-3,4-diol
CID 14703262
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one
CID 54732135
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141178984
[(2S,3R,5R)-3-ethanimidoyl-5-(3-nitropyrrol-1-yl)oxolan-2-yl]methanol
CID 11448152
(2R,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159
(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol (CID 3008473) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol is O=[N+]([O-])c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol?
The InChIKey is YCESYCIZPBRSAM-FNCVBFRFSA-N. The full InChI is InChI=1S/C9H12N2O6/c12-4-6-7(13)8(14)9(17-6)10-2-1-5(3-10)11(15)16/h1-3,6-9,12-14H,4H2/t6-,7-,8-,9-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol has a molecular weight of 244.20 g/mol, XLogP of -0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 3008473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).