2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one

C9H13N3O4S — CID 175676291

IUPAC2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
SMILESCc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S
InChIInChI=1S/C9H13N3O4S/c1-4-8(17)10-9(15)12(11-4)7-2-5(14)6(3-13)16-7/h5-7,13-14H,2-3H2,1H3,(H,10,15,17)/t5-,6+,7+/m0/s1
InChIKeyGNQWFAHOEIVPKJ-RRKCRQDMSA-N
MW259.29 g/mol
LogP-0.75
Rot. Bonds2

About 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one

2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one (PubChem CID 175676291) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
PubChem CID175676291
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
SMILESCc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S
InChIInChI=1S/C9H13N3O4S/c1-4-8(17)10-9(15)12(11-4)7-2-5(14)6(3-13)16-7/h5-7,13-14H,2-3H2,1H3,(H,10,15,17)/t5-,6+,7+/m0/s1
InChIKeyGNQWFAHOEIVPKJ-RRKCRQDMSA-N
XLogP-0.75
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510
6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 170897911
6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 139835523
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 167063056
3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 170680146
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
methyl 2-[1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidin-5-yl]acetate
CID 87921480
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The IUPAC name of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one (CID 175676291) is 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The canonical SMILES for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one is Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S.
What is the InChIKey of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The InChIKey is GNQWFAHOEIVPKJ-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-4-8(17)10-9(15)12(11-4)7-2-5(14)6(3-13)16-7/h5-7,13-14H,2-3H2,1H3,(H,10,15,17)/t5-,6+,7+/m0/s1.
What are the key properties of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one has a molecular weight of 259.29 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 175676291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).