2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione

C11H17N3O6 — CID 10589353

IUPAC2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione
SMILESCCCc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O6/c1-2-3-5-9(18)12-11(19)14(13-5)10-8(17)7(16)6(4-15)20-10/h6-8,10,15-17H,2-4H2,1H3,(H,12,18,19)/t6-,7-,8-,10-/m1/s1
InChIKeyDTRJPEYEHVYXMS-FDDDBJFASA-N
MW287.27 g/mol
LogP-2.50
Rot. Bonds4

About 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione (PubChem CID 10589353) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione
PubChem CID10589353
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione
SMILESCCCc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O6/c1-2-3-5-9(18)12-11(19)14(13-5)10-8(17)7(16)6(4-15)20-10/h6-8,10,15-17H,2-4H2,1H3,(H,12,18,19)/t6-,7-,8-,10-/m1/s1
InChIKeyDTRJPEYEHVYXMS-FDDDBJFASA-N
XLogP-2.50
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

6-tert-butyl-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 137333547
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-3-yl)-1,2,4-triazine-3,5-dione
CID 121006824
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 15037955
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione (CID 10589353) is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione is CCCc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione?
The InChIKey is DTRJPEYEHVYXMS-FDDDBJFASA-N. The full InChI is InChI=1S/C11H17N3O6/c1-2-3-5-9(18)12-11(19)14(13-5)10-8(17)7(16)6(4-15)20-10/h6-8,10,15-17H,2-4H2,1H3,(H,12,18,19)/t6-,7-,8-,10-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione?
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione has a molecular weight of 287.27 g/mol, XLogP of -2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 10589353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).