4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide

C13H16N2O5 — CID 127053065

IUPAC4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide
SMILESC=Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccnc1C(N)=O
InChIInChI=1S/C13H16N2O5/c1-2-6-7(3-4-15-9(6)13(14)19)12-11(18)10(17)8(5-16)20-12/h2-4,8,10-12,16-18H,1,5H2,(H2,14,19)/t8-,10-,11-,12+/m1/s1
InChIKeyBOHCHUNIPJCIRM-HKWIRBFKSA-N
MW280.28 g/mol
LogP-1.02
Rot. Bonds4

About 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide

4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide (PubChem CID 127053065) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide
PubChem CID127053065
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide
SMILESC=Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccnc1C(N)=O
InChIInChI=1S/C13H16N2O5/c1-2-6-7(3-4-15-9(6)13(14)19)12-11(18)10(17)8(5-16)20-12/h2-4,8,10-12,16-18H,1,5H2,(H2,14,19)/t8-,10-,11-,12+/m1/s1
InChIKeyBOHCHUNIPJCIRM-HKWIRBFKSA-N
XLogP-1.02
TPSA125.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide?
The IUPAC name of 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide (CID 127053065) is 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide.
What is the SMILES notation for 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide?
The canonical SMILES for 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide is C=Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccnc1C(N)=O.
What is the InChIKey of 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide?
The InChIKey is BOHCHUNIPJCIRM-HKWIRBFKSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-6-7(3-4-15-9(6)13(14)19)12-11(18)10(17)8(5-16)20-12/h2-4,8,10-12,16-18H,1,5H2,(H2,14,19)/t8-,10-,11-,12+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide?
4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide has a molecular weight of 280.28 g/mol, XLogP of -1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyridine-2-carboxamide is sourced from PubChem (CID 127053065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).