(2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol

C16H29N3O3 — CID 70266619

IUPAC(2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol
SMILESCCCC(N[C@H](C)CC)c1cnc(C[C@H](O)[C@H](O)CO)cn1
InChIInChI=1S/C16H29N3O3/c1-4-6-13(19-11(3)5-2)14-9-17-12(8-18-14)7-15(21)16(22)10-20/h8-9,11,13,15-16,19-22H,4-7,10H2,1-3H3/t11-,13?,15+,16-/m1/s1
InChIKeyOIJQXGIFQBUZAH-FKTUNHKPSA-N
MW311.43 g/mol
LogP0.96
Rot. Bonds10

About (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol

(2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol (PubChem CID 70266619) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol
PubChem CID70266619
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol
SMILESCCCC(N[C@H](C)CC)c1cnc(C[C@H](O)[C@H](O)CO)cn1
InChIInChI=1S/C16H29N3O3/c1-4-6-13(19-11(3)5-2)14-9-17-12(8-18-14)7-15(21)16(22)10-20/h8-9,11,13,15-16,19-22H,4-7,10H2,1-3H3/t11-,13?,15+,16-/m1/s1
InChIKeyOIJQXGIFQBUZAH-FKTUNHKPSA-N
XLogP0.96
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol?
The IUPAC name of (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol (CID 70266619) is (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol.
What is the SMILES notation for (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol?
The canonical SMILES for (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol is CCCC(N[C@H](C)CC)c1cnc(C[C@H](O)[C@H](O)CO)cn1.
What is the InChIKey of (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol?
The InChIKey is OIJQXGIFQBUZAH-FKTUNHKPSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-4-6-13(19-11(3)5-2)14-9-17-12(8-18-14)7-15(21)16(22)10-20/h8-9,11,13,15-16,19-22H,4-7,10H2,1-3H3/t11-,13?,15+,16-/m1/s1.
What are the key properties of (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol?
(2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol has a molecular weight of 311.43 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[5-[1-[[(2R)-butan-2-yl]amino]butyl]pyrazin-2-yl]butane-1,2,3-triol is sourced from PubChem (CID 70266619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).