6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione

C14H19N3O5 — CID 139835523

IUPAC6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESCCCCC#Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N3O5/c1-2-3-4-5-6-9-13(20)15-14(21)17(16-9)12-7-10(19)11(8-18)22-12/h10-12,18-19H,2-4,7-8H2,1H3,(H,15,20,21)/t10-,11+,12+/m0/s1
InChIKeyJOASEFCGEMYNJL-QJPTWQEYSA-N
MW309.32 g/mol
LogP-0.89
Rot. Bonds4

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

6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione (PubChem CID 139835523) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
PubChem CID139835523
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESCCCCC#Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N3O5/c1-2-3-4-5-6-9-13(20)15-14(21)17(16-9)12-7-10(19)11(8-18)22-12/h10-12,18-19H,2-4,7-8H2,1H3,(H,15,20,21)/t10-,11+,12+/m0/s1
InChIKeyJOASEFCGEMYNJL-QJPTWQEYSA-N
XLogP-0.89
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10782729
6-amino-3-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136740351
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
CID 175676291
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
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
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione
CID 11295678
N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide
CID 135678278
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hex-1-ynylpyrimidine-2,4-dione
CID 68840069
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073

Frequently Asked Questions

What is the IUPAC name of 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione (CID 139835523) is 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione is CCCCC#Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is JOASEFCGEMYNJL-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-2-3-4-5-6-9-13(20)15-14(21)17(16-9)12-7-10(19)11(8-18)22-12/h10-12,18-19H,2-4,7-8H2,1H3,(H,15,20,21)/t10-,11+,12+/m0/s1.
What are the key properties of 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 309.32 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 139835523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).