[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate

C13H19N3O5S — CID 46226983

IUPAC[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
SMILESCCCCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1
InChIInChI=1S/C13H19N3O5S/c1-2-3-6-19-13(18)20-7-11-21-10(8-22-11)16-5-4-9(14)15-12(16)17/h4-5,10-11H,2-3,6-8H2,1H3,(H2,14,15,17)/t10-,11+/m1/s1
InChIKeyYKGNFTVUSIKPPI-MNOVXSKESA-N
MW329.38 g/mol
LogP1.37
Rot. Bonds6

About [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate

[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate (PubChem CID 46226983) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
PubChem CID46226983
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
SMILESCCCCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1
InChIInChI=1S/C13H19N3O5S/c1-2-3-6-19-13(18)20-7-11-21-10(8-22-11)16-5-4-9(14)15-12(16)17/h4-5,10-11H,2-3,6-8H2,1H3,(H2,14,15,17)/t10-,11+/m1/s1
InChIKeyYKGNFTVUSIKPPI-MNOVXSKESA-N
XLogP1.37
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
CID 511269
2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate
CID 163790722
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
CID 174275747
[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid
CID 135347139
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 171380193
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate?
The IUPAC name of [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate (CID 46226983) is [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate.
What is the SMILES notation for [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate?
The canonical SMILES for [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate is CCCCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1.
What is the InChIKey of [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate?
The InChIKey is YKGNFTVUSIKPPI-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-2-3-6-19-13(18)20-7-11-21-10(8-22-11)16-5-4-9(14)15-12(16)17/h4-5,10-11H,2-3,6-8H2,1H3,(H2,14,15,17)/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate?
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate has a molecular weight of 329.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate is sourced from PubChem (CID 46226983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).