[(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone

C12H17N5O3 — CID 167938890

IUPAC[(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
SMILESO=C(C1CCn2cnnc2C1)N1N[C@@H]2C[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C12H17N5O3/c18-10-7-4-8(11(10)19)17(15-7)12(20)6-1-2-16-5-13-14-9(16)3-6/h5-8,10-11,15,18-19H,1-4H2/t6?,7-,8+,10+,11-/m1/s1
InChIKeyZXHNYFVDWJJQNQ-IYQYYYRRSA-N
MW279.30 g/mol
LogP-1.95
Rot. Bonds1

About [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone

[(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone (PubChem CID 167938890) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone.

Molecular Properties

Compound Name[(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
PubChem CID167938890
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name[(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
SMILESO=C(C1CCn2cnnc2C1)N1N[C@@H]2C[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C12H17N5O3/c18-10-7-4-8(11(10)19)17(15-7)12(20)6-1-2-16-5-13-14-9(16)3-6/h5-8,10-11,15,18-19H,1-4H2/t6?,7-,8+,10+,11-/m1/s1
InChIKeyZXHNYFVDWJJQNQ-IYQYYYRRSA-N
XLogP-1.95
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone?
The IUPAC name of [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone (CID 167938890) is [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone.
What is the SMILES notation for [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone?
The canonical SMILES for [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone is O=C(C1CCn2cnnc2C1)N1N[C@@H]2C[C@H]1[C@@H](O)[C@H]2O.
What is the InChIKey of [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone?
The InChIKey is ZXHNYFVDWJJQNQ-IYQYYYRRSA-N. The full InChI is InChI=1S/C12H17N5O3/c18-10-7-4-8(11(10)19)17(15-7)12(20)6-1-2-16-5-13-14-9(16)3-6/h5-8,10-11,15,18-19H,1-4H2/t6?,7-,8+,10+,11-/m1/s1.
What are the key properties of [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone?
[(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of -1.95, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone is sourced from PubChem (CID 167938890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).