4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C12H19N3O5S — CID 66718239

IUPAC4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1CSCCO
InChIInChI=1S/C12H19N3O5S/c13-11-7(6-21-2-1-16)4-15(12(19)14-11)10-3-8(18)9(5-17)20-10/h4,8-10,16-18H,1-3,5-6H2,(H2,13,14,19)/t8?,9-,10-/m1/s1
InChIKeyVSHNOLXJTBHECO-VXRWAFEHSA-N
MW317.37 g/mol
LogP-1.31
Rot. Bonds6

About 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 66718239) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID66718239
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1CSCCO
InChIInChI=1S/C12H19N3O5S/c13-11-7(6-21-2-1-16)4-15(12(19)14-11)10-3-8(18)9(5-17)20-10/h4,8-10,16-18H,1-3,5-6H2,(H2,13,14,19)/t8?,9-,10-/m1/s1
InChIKeyVSHNOLXJTBHECO-VXRWAFEHSA-N
XLogP-1.31
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2-aminoethylsulfanylmethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 77175640
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-5-[(1S)-2-chloro-1-hydroxyethyl]-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-5-[(1R)-1-hydroxyethyl]-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(1R)-1-hydroxypropyl]pyrimidin-2-one
CID 160511458
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
CID 57123438
4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10519531
4-amino-6-deuterio-5-[dideuterio(hydroxy)methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71749132
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 66718251
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile
CID 57276668
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 66718239) is 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1CSCCO.
What is the InChIKey of 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is VSHNOLXJTBHECO-VXRWAFEHSA-N. The full InChI is InChI=1S/C12H19N3O5S/c13-11-7(6-21-2-1-16)4-15(12(19)14-11)10-3-8(18)9(5-17)20-10/h4,8-10,16-18H,1-3,5-6H2,(H2,13,14,19)/t8?,9-,10-/m1/s1.
What are the key properties of 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 317.37 g/mol, XLogP of -1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 66718239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).