4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one

C13H14N4O3 — CID 23541585

IUPAC4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
SMILESC=C1CC(CO)OC1n1ccc(=O)c2c(N)ncnc21
InChIInChI=1S/C13H14N4O3/c1-7-4-8(5-18)20-13(7)17-3-2-9(19)10-11(14)15-6-16-12(10)17/h2-3,6,8,13,18H,1,4-5H2,(H2,14,15,16)
InChIKeyIQTJXRYLPXTGJD-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.21
Rot. Bonds2

About 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one

4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one (PubChem CID 23541585) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
PubChem CID23541585
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
SMILESC=C1CC(CO)OC1n1ccc(=O)c2c(N)ncnc21
InChIInChI=1S/C13H14N4O3/c1-7-4-8(5-18)20-13(7)17-3-2-9(19)10-11(14)15-6-16-12(10)17/h2-3,6,8,13,18H,1,4-5H2,(H2,14,15,16)
InChIKeyIQTJXRYLPXTGJD-UHFFFAOYSA-N
XLogP0.21
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
CID 10732221
4-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
CID 10494993
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
CID 145263983
[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 142559953
4-amino-8-ethylpyrido[2,3-d]pyrimidin-5-one
CID 163553264
4-amino-7-[(2R,3S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 142834340
(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol
CID 129302089
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[5-[4-amino-5-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methanol
CID 142559976
(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138579625
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-naphthyridin-4-one
CID 23541591
(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal
CID 89009736

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one (CID 23541585) is 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one is C=C1CC(CO)OC1n1ccc(=O)c2c(N)ncnc21.
What is the InChIKey of 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is IQTJXRYLPXTGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-7-4-8(5-18)20-13(7)17-3-2-9(19)10-11(14)15-6-16-12(10)17/h2-3,6,8,13,18H,1,4-5H2,(H2,14,15,16).
What are the key properties of 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one?
4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 274.28 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 23541585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).