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

C9H14N4O5 — CID 77227669

IUPAC4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
SMILESCOC1C(O)C(CO)OC1n1cnc(N)nc1=O
InChIInChI=1S/C9H14N4O5/c1-17-6-5(15)4(2-14)18-7(6)13-3-11-8(10)12-9(13)16/h3-7,14-15H,2H2,1H3,(H2,10,12,16)
InChIKeySEVOQYUREPAGGD-UHFFFAOYSA-N
MW258.23 g/mol
LogP-2.51
Rot. Bonds3

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

4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 77227669) has the molecular formula C9H14N4O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
PubChem CID77227669
Molecular FormulaC9H14N4O5
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
SMILESCOC1C(O)C(CO)OC1n1cnc(N)nc1=O
InChIInChI=1S/C9H14N4O5/c1-17-6-5(15)4(2-14)18-7(6)13-3-11-8(10)12-9(13)16/h3-7,14-15H,2H2,1H3,(H2,10,12,16)
InChIKeySEVOQYUREPAGGD-UHFFFAOYSA-N
XLogP-2.51
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
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-(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-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;molecular nitrogen
CID 141254642
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
4-amino-5-chloro-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 162660228
4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 169433688

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one (CID 77227669) is 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one is COC1C(O)C(CO)OC1n1cnc(N)nc1=O.
What is the InChIKey of 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is SEVOQYUREPAGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O5/c1-17-6-5(15)4(2-14)18-7(6)13-3-11-8(10)12-9(13)16/h3-7,14-15H,2H2,1H3,(H2,10,12,16).
What are the key properties of 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 258.23 g/mol, XLogP of -2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 77227669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).