(2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal

C5H7N3O5 — CID 89028739

IUPAC(2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal
SMILESO=C[C@@H](N=O)[C@H](O)[C@@H](CN=O)N=O
InChIInChI=1S/C5H7N3O5/c9-2-4(8-13)5(10)3(7-12)1-6-11/h2-5,10H,1H2/t3-,4-,5-/m1/s1
InChIKeyWRSMKLJKQNQQCU-UOWFLXDJSA-N
MW189.13 g/mol
LogP-0.42
Rot. Bonds7

About (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal

(2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal (PubChem CID 89028739) has the molecular formula C5H7N3O5 and a molecular weight of 189.13 g/mol. Its IUPAC name is (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal.

Molecular Properties

Compound Name(2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal
PubChem CID89028739
Molecular FormulaC5H7N3O5
Molecular Weight189.13 g/mol
Exact Mass189.04
IUPAC Name(2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal
SMILESO=C[C@@H](N=O)[C@H](O)[C@@H](CN=O)N=O
InChIInChI=1S/C5H7N3O5/c9-2-4(8-13)5(10)3(7-12)1-6-11/h2-5,10H,1H2/t3-,4-,5-/m1/s1
InChIKeyWRSMKLJKQNQQCU-UOWFLXDJSA-N
XLogP-0.42
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal?
The IUPAC name of (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal (CID 89028739) is (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal.
What is the SMILES notation for (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal?
The canonical SMILES for (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal is O=C[C@@H](N=O)[C@H](O)[C@@H](CN=O)N=O.
What is the InChIKey of (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal?
The InChIKey is WRSMKLJKQNQQCU-UOWFLXDJSA-N. The full InChI is InChI=1S/C5H7N3O5/c9-2-4(8-13)5(10)3(7-12)1-6-11/h2-5,10H,1H2/t3-,4-,5-/m1/s1.
What are the key properties of (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal?
(2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal has a molecular weight of 189.13 g/mol, XLogP of -0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal is sourced from PubChem (CID 89028739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).