6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one

C12H15N3O4 — CID 90176351

IUPAC6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one
SMILESC#Cc1cc(C2N[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1N
InChIInChI=1S/C12H15N3O4/c1-2-5-3-6(12(19)15-11(5)13)8-10(18)9(17)7(4-16)14-8/h1,3,7-10,14,16-18H,4H2,(H3,13,15,19)/t7-,8?,9-,10+/m1/s1
InChIKeyWSYRZIZYUWPOLP-GQDPBHBBSA-N
MW265.27 g/mol
LogP-2.33
Rot. Bonds2

About 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one

6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one (PubChem CID 90176351) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one
PubChem CID90176351
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one
SMILESC#Cc1cc(C2N[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1N
InChIInChI=1S/C12H15N3O4/c1-2-5-3-6(12(19)15-11(5)13)8-10(18)9(17)7(4-16)14-8/h1,3,7-10,14,16-18H,4H2,(H3,13,15,19)/t7-,8?,9-,10+/m1/s1
InChIKeyWSYRZIZYUWPOLP-GQDPBHBBSA-N
XLogP-2.33
TPSA131.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.27
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one?
The IUPAC name of 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one (CID 90176351) is 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one.
What is the SMILES notation for 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one?
The canonical SMILES for 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one is C#Cc1cc(C2N[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1N.
What is the InChIKey of 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one?
The InChIKey is WSYRZIZYUWPOLP-GQDPBHBBSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-5-3-6(12(19)15-11(5)13)8-10(18)9(17)7(4-16)14-8/h1,3,7-10,14,16-18H,4H2,(H3,13,15,19)/t7-,8?,9-,10+/m1/s1.
What are the key properties of 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one?
6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one has a molecular weight of 265.27 g/mol, XLogP of -2.33, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one is sourced from PubChem (CID 90176351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).