4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one

C18H27N3O4 — CID 59883266

IUPAC4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one
SMILESCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)CC2O)c(=O)nc1N
InChIInChI=1S/C18H27N3O4/c1-2-3-4-5-6-7-8-9-13-11-21(18(24)20-16(13)19)17-15(23)10-14(12-22)25-17/h11,14-15,17,22-23H,2-7,10,12H2,1H3,(H2,19,20,24)/t14-,15?,17+/m0/s1
InChIKeyBLRLHMMUBVKWFC-XJIUDMAQSA-N
MW349.43 g/mol
LogP1.18
Rot. Bonds7

About 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one

4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one (PubChem CID 59883266) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one
PubChem CID59883266
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one
SMILESCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)CC2O)c(=O)nc1N
InChIInChI=1S/C18H27N3O4/c1-2-3-4-5-6-7-8-9-13-11-21(18(24)20-16(13)19)17-15(23)10-14(12-22)25-17/h11,14-15,17,22-23H,2-7,10,12H2,1H3,(H2,19,20,24)/t14-,15?,17+/m0/s1
InChIKeyBLRLHMMUBVKWFC-XJIUDMAQSA-N
XLogP1.18
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one
CID 67460533
[[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54016443
[[(2S,4R,5R)-5-[4-amino-5-(6-aminohex-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 15456929
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one
CID 67459995
diamino [[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-aminooxyphosphoryl]oxy-aminooxyphosphoryl] phosphate
CID 146034905
[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54341070
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
CID 67463831
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium
CID 146034902
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one (CID 59883266) is 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one is CCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)CC2O)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one?
The InChIKey is BLRLHMMUBVKWFC-XJIUDMAQSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-3-4-5-6-7-8-9-13-11-21(18(24)20-16(13)19)17-15(23)10-14(12-22)25-17/h11,14-15,17,22-23H,2-7,10,12H2,1H3,(H2,19,20,24)/t14-,15?,17+/m0/s1.
What are the key properties of 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one?
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one has a molecular weight of 349.43 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one is sourced from PubChem (CID 59883266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).