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

C10H12N4O3 — CID 145393133

IUPAC4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESC#CC1CC(CO)OC1n1cnc(N)nc1=O
InChIInChI=1S/C10H12N4O3/c1-2-6-3-7(4-15)17-8(6)14-5-12-9(11)13-10(14)16/h1,5-8,15H,3-4H2,(H2,11,13,16)
InChIKeyXOIOPCDKBLRJPC-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.25
Rot. Bonds2

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

4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 145393133) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
PubChem CID145393133
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESC#CC1CC(CO)OC1n1cnc(N)nc1=O
InChIInChI=1S/C10H12N4O3/c1-2-6-3-7(4-15)17-8(6)14-5-12-9(11)13-10(14)16/h1,5-8,15H,3-4H2,(H2,11,13,16)
InChIKeyXOIOPCDKBLRJPC-UHFFFAOYSA-N
XLogP-1.25
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-amino-3,6-dihydropurin-9-yl)-4-ethynyloxolan-2-yl]methanol
CID 143717497
[5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol
CID 145444487
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride
CID 174941863
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
(5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 143888898
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;molecular nitrogen
CID 141254642
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one (CID 145393133) is 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one is C#CC1CC(CO)OC1n1cnc(N)nc1=O.
What is the InChIKey of 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is XOIOPCDKBLRJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-2-6-3-7(4-15)17-8(6)14-5-12-9(11)13-10(14)16/h1,5-8,15H,3-4H2,(H2,11,13,16).
What are the key properties of 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 236.23 g/mol, XLogP of -1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 145393133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).