2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one

C11H13N3O5 — CID 175625930

IUPAC2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one
SMILESC#C[C@]1(CO)O[C@@H](N2N=CC(=O)NC2=C)C(O)[C@H]1O
InChIInChI=1S/C11H13N3O5/c1-3-11(5-15)9(18)8(17)10(19-11)14-6(2)13-7(16)4-12-14/h1,4,8-10,15,17-18H,2,5H2,(H,13,16)/t8?,9-,10-,11-/m1/s1
InChIKeyBITYZBWYGOWMSZ-NCYANSMOSA-N
MW267.24 g/mol
LogP-2.68
Rot. Bonds2

About 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one

2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one (PubChem CID 175625930) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one
PubChem CID175625930
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one
SMILESC#C[C@]1(CO)O[C@@H](N2N=CC(=O)NC2=C)C(O)[C@H]1O
InChIInChI=1S/C11H13N3O5/c1-3-11(5-15)9(18)8(17)10(19-11)14-6(2)13-7(16)4-12-14/h1,4,8-10,15,17-18H,2,5H2,(H,13,16)/t8?,9-,10-,11-/m1/s1
InChIKeyBITYZBWYGOWMSZ-NCYANSMOSA-N
XLogP-2.68
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 158614342
1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
[(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 59289226
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 156627054
9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912012
actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968636
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 59968652
1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159982683

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one?
The IUPAC name of 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one (CID 175625930) is 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one?
The canonical SMILES for 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one is C#C[C@]1(CO)O[C@@H](N2N=CC(=O)NC2=C)C(O)[C@H]1O.
What is the InChIKey of 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one?
The InChIKey is BITYZBWYGOWMSZ-NCYANSMOSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-3-11(5-15)9(18)8(17)10(19-11)14-6(2)13-7(16)4-12-14/h1,4,8-10,15,17-18H,2,5H2,(H,13,16)/t8?,9-,10-,11-/m1/s1.
What are the key properties of 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one?
2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one has a molecular weight of 267.24 g/mol, XLogP of -2.68, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 175625930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).