(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole

C9H14N2O7 — CID 67980935

IUPAC(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1ccc[nH]1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C5H10O5.C4H4N2O2/c6-1-2-3(7)4(8)5(9)10-2;7-6(8)4-2-1-3-5-4/h2-9H,1H2;1-3,5H/t2-,3-,4-,5?;/m1./s1
InChIKeyILWCBBLLOIEEEQ-QHEAFLAXSA-N
MW262.22 g/mol
LogP-1.66
Rot. Bonds2

About (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole

(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole (PubChem CID 67980935) has the molecular formula C9H14N2O7 and a molecular weight of 262.22 g/mol. Its IUPAC name is (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole.

Molecular Properties

Compound Name(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole
PubChem CID67980935
Molecular FormulaC9H14N2O7
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Name(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1ccc[nH]1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C5H10O5.C4H4N2O2/c6-1-2-3(7)4(8)5(9)10-2;7-6(8)4-2-1-3-5-4/h2-9H,1H2;1-3,5H/t2-,3-,4-,5?;/m1./s1
InChIKeyILWCBBLLOIEEEQ-QHEAFLAXSA-N
XLogP-1.66
TPSA149.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
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

(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;nitric acid
CID 141402236
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
CID 100936426
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole?
The IUPAC name of (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole (CID 67980935) is (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole.
What is the SMILES notation for (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole?
The canonical SMILES for (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole is O=[N+]([O-])c1ccc[nH]1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole?
The InChIKey is ILWCBBLLOIEEEQ-QHEAFLAXSA-N. The full InChI is InChI=1S/C5H10O5.C4H4N2O2/c6-1-2-3(7)4(8)5(9)10-2;7-6(8)4-2-1-3-5-4/h2-9H,1H2;1-3,5H/t2-,3-,4-,5?;/m1./s1.
What are the key properties of (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole?
(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole has a molecular weight of 262.22 g/mol, XLogP of -1.66, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole is sourced from PubChem (CID 67980935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).