[3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C17H17N5O7 — CID 21345111

IUPAC[3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESC#CC1(COC(C)=O)OC(n2ccc(-n3cncn3)nc2=O)C(O)C1OC(C)=O
InChIInChI=1S/C17H17N5O7/c1-4-17(7-27-10(2)23)14(28-11(3)24)13(25)15(29-17)21-6-5-12(20-16(21)26)22-9-18-8-19-22/h1,5-6,8-9,13-15,25H,7H2,2-3H3
InChIKeySPGKVVIUYCDBSX-UHFFFAOYSA-N
MW403.35 g/mol
LogP-1.42
Rot. Bonds5

About [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 21345111) has the molecular formula C17H17N5O7 and a molecular weight of 403.35 g/mol. Its IUPAC name is [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID21345111
Molecular FormulaC17H17N5O7
Molecular Weight403.35 g/mol
Exact Mass403.11
IUPAC Name[3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESC#CC1(COC(C)=O)OC(n2ccc(-n3cncn3)nc2=O)C(O)C1OC(C)=O
InChIInChI=1S/C17H17N5O7/c1-4-17(7-27-10(2)23)14(28-11(3)24)13(25)15(29-17)21-6-5-12(20-16(21)26)22-9-18-8-19-22/h1,5-6,8-9,13-15,25H,7H2,2-3H3
InChIKeySPGKVVIUYCDBSX-UHFFFAOYSA-N
XLogP-1.42
TPSA147.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate 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

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
[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate
CID 91550967
[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 10667051
[(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 164882200
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate
CID 167251522
[5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate
CID 10833819
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
CID 87400907
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate
CID 58602398
[2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one
CID 159307839
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 71101442

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 21345111) is [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is C#CC1(COC(C)=O)OC(n2ccc(-n3cncn3)nc2=O)C(O)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is SPGKVVIUYCDBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O7/c1-4-17(7-27-10(2)23)14(28-11(3)24)13(25)15(29-17)21-6-5-12(20-16(21)26)22-9-18-8-19-22/h1,5-6,8-9,13-15,25H,7H2,2-3H3.
What are the key properties of [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 403.35 g/mol, XLogP of -1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-ethynyl-4-hydroxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 21345111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).