(2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol

C9H14N2O3 — CID 162852982

IUPAC(2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol
SMILESCc1nccnc1C[C@H](O)[C@@H](O)CO
InChIInChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3/t8-,9-/m0/s1
InChIKeyKIUSNPVZHFRLAJ-IUCAKERBSA-N
MW198.22 g/mol
LogP-0.96
Rot. Bonds4

About (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol

(2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol (PubChem CID 162852982) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol
PubChem CID162852982
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol
SMILESCc1nccnc1C[C@H](O)[C@@H](O)CO
InChIInChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3/t8-,9-/m0/s1
InChIKeyKIUSNPVZHFRLAJ-IUCAKERBSA-N
XLogP-0.96
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol?
The IUPAC name of (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol (CID 162852982) is (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol.
What is the SMILES notation for (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol?
The canonical SMILES for (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol is Cc1nccnc1C[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol?
The InChIKey is KIUSNPVZHFRLAJ-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol?
(2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol has a molecular weight of 198.22 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol is sourced from PubChem (CID 162852982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).