2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione

C10H17N3O6 — CID 142921688

IUPAC2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione
SMILESCC(OC(CO)C(O)[C@@H](C)O)n1ncc(=O)[nH]c1=O
InChIInChI=1S/C10H17N3O6/c1-5(15)9(17)7(4-14)19-6(2)13-10(18)12-8(16)3-11-13/h3,5-7,9,14-15,17H,4H2,1-2H3,(H,12,16,18)/t5-,6?,7?,9?/m1/s1
InChIKeyJDHIFLJDWGMFBT-QSHYLMEWSA-N
MW275.26 g/mol
LogP-2.43
Rot. Bonds6

About 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione

2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione (PubChem CID 142921688) has the molecular formula C10H17N3O6 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione
PubChem CID142921688
Molecular FormulaC10H17N3O6
Molecular Weight275.26 g/mol
Exact Mass275.11
IUPAC Name2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione
SMILESCC(OC(CO)C(O)[C@@H](C)O)n1ncc(=O)[nH]c1=O
InChIInChI=1S/C10H17N3O6/c1-5(15)9(17)7(4-14)19-6(2)13-10(18)12-8(16)3-11-13/h3,5-7,9,14-15,17H,4H2,1-2H3,(H,12,16,18)/t5-,6?,7?,9?/m1/s1
InChIKeyJDHIFLJDWGMFBT-QSHYLMEWSA-N
XLogP-2.43
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione (CID 142921688) is 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione is CC(OC(CO)C(O)[C@@H](C)O)n1ncc(=O)[nH]c1=O.
What is the InChIKey of 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione?
The InChIKey is JDHIFLJDWGMFBT-QSHYLMEWSA-N. The full InChI is InChI=1S/C10H17N3O6/c1-5(15)9(17)7(4-14)19-6(2)13-10(18)12-8(16)3-11-13/h3,5-7,9,14-15,17H,4H2,1-2H3,(H,12,16,18)/t5-,6?,7?,9?/m1/s1.
What are the key properties of 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione?
2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione has a molecular weight of 275.26 g/mol, XLogP of -2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4R)-1,3,4-trihydroxypentan-2-yl]oxyethyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 142921688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).