3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile

C12H15N3O4S — CID 155885930

IUPAC3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
SMILESN#CCCSc1ccn(C2CC(O)C(CO)O2)c(=O)n1
InChIInChI=1S/C12H15N3O4S/c13-3-1-5-20-10-2-4-15(12(18)14-10)11-6-8(17)9(7-16)19-11/h2,4,8-9,11,16-17H,1,5-7H2
InChIKeyCZQBHPVPERJLGR-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.11
Rot. Bonds5

About 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile

3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile (PubChem CID 155885930) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
PubChem CID155885930
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
SMILESN#CCCSc1ccn(C2CC(O)C(CO)O2)c(=O)n1
InChIInChI=1S/C12H15N3O4S/c13-3-1-5-20-10-2-4-15(12(18)14-10)11-6-8(17)9(7-16)19-11/h2,4,8-9,11,16-17H,1,5-7H2
InChIKeyCZQBHPVPERJLGR-UHFFFAOYSA-N
XLogP-0.11
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
CID 102602193
3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
CID 10779105
[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 10473575
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066
4-amino-6-deuterio-5-[dideuterio(hydroxy)methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71749132
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 118494875
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one
CID 100999002
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 118482933

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile (CID 155885930) is 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile is N#CCCSc1ccn(C2CC(O)C(CO)O2)c(=O)n1.
What is the InChIKey of 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile?
The InChIKey is CZQBHPVPERJLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c13-3-1-5-20-10-2-4-15(12(18)14-10)11-6-8(17)9(7-16)19-11/h2,4,8-9,11,16-17H,1,5-7H2.
What are the key properties of 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile?
3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile has a molecular weight of 297.34 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile is sourced from PubChem (CID 155885930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).