(2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

C11H17N3O3 — CID 44568590

IUPAC(2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ncccc1CN1C[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H17N3O3/c12-11-7(2-1-3-13-11)4-14-5-9(16)10(17)8(14)6-15/h1-3,8-10,15-17H,4-6H2,(H2,12,13)/t8-,9+,10-/m1/s1
InChIKeyZJGRAWCAEZCUHC-KXUCPTDWSA-N
MW239.27 g/mol
LogP-1.44
Rot. Bonds3

About (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 44568590) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID44568590
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ncccc1CN1C[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H17N3O3/c12-11-7(2-1-3-13-11)4-14-5-9(16)10(17)8(14)6-15/h1-3,8-10,15-17H,4-6H2,(H2,12,13)/t8-,9+,10-/m1/s1
InChIKeyZJGRAWCAEZCUHC-KXUCPTDWSA-N
XLogP-1.44
TPSA102.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 44568590) is (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1ncccc1CN1C[C@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is ZJGRAWCAEZCUHC-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H17N3O3/c12-11-7(2-1-3-13-11)4-14-5-9(16)10(17)8(14)6-15/h1-3,8-10,15-17H,4-6H2,(H2,12,13)/t8-,9+,10-/m1/s1.
What are the key properties of (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 239.27 g/mol, XLogP of -1.44, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[(2-amino-3-pyridinyl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 44568590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).