(2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid

C9H13N5O4 — CID 80756403

IUPAC(2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](CO)NC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C9H13N5O4/c15-4-6(8(16)17)11-9(18)13-1-2-14-5-10-12-7(14)3-13/h5-6,15H,1-4H2,(H,11,18)(H,16,17)/t6-/m1/s1
InChIKeyFUASULJWQMKMQE-ZCFIWIBFSA-N
MW255.23 g/mol
LogP-1.75
Rot. Bonds3

About (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid

(2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid (PubChem CID 80756403) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid
PubChem CID80756403
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name(2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](CO)NC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C9H13N5O4/c15-4-6(8(16)17)11-9(18)13-1-2-14-5-10-12-7(14)3-13/h5-6,15H,1-4H2,(H,11,18)(H,16,17)/t6-/m1/s1
InChIKeyFUASULJWQMKMQE-ZCFIWIBFSA-N
XLogP-1.75
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid (CID 80756403) is (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid is O=C(O)[C@@H](CO)NC(=O)N1CCn2cnnc2C1.
What is the InChIKey of (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid?
The InChIKey is FUASULJWQMKMQE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13N5O4/c15-4-6(8(16)17)11-9(18)13-1-2-14-5-10-12-7(14)3-13/h5-6,15H,1-4H2,(H,11,18)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid?
(2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid has a molecular weight of 255.23 g/mol, XLogP of -1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 80756403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).