decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate

C19H31N3O5S — CID 174451863

IUPACdecyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCCCOC(=O)Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C19H31N3O5S/c1-2-3-4-5-6-7-8-9-12-26-19(25)21-15-10-11-22(18(24)20-15)16-14-28-17(13-23)27-16/h10-11,16-17,23H,2-9,12-14H2,1H3,(H,20,21,24,25)/t16-,17+/m0/s1
InChIKeyMECXSSPHGLRHQD-DLBZAZTESA-N
MW413.54 g/mol
LogP3.51
Rot. Bonds12

About decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate

decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 174451863) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namedecyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID174451863
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Namedecyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCCCOC(=O)Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C19H31N3O5S/c1-2-3-4-5-6-7-8-9-12-26-19(25)21-15-10-11-22(18(24)20-15)16-14-28-17(13-23)27-16/h10-11,16-17,23H,2-9,12-14H2,1H3,(H,20,21,24,25)/t16-,17+/m0/s1
InChIKeyMECXSSPHGLRHQD-DLBZAZTESA-N
XLogP3.51
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.51
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

pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142440988
[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate
CID 135347193
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415
[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
CID 175205271
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
2-trimethylsilylethyl N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102072040
octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141242732

Frequently Asked Questions

What is the IUPAC name of decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate (CID 174451863) is decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate is CCCCCCCCCCOC(=O)Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.
What is the InChIKey of decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is MECXSSPHGLRHQD-DLBZAZTESA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-2-3-4-5-6-7-8-9-12-26-19(25)21-15-10-11-22(18(24)20-15)16-14-28-17(13-23)27-16/h10-11,16-17,23H,2-9,12-14H2,1H3,(H,20,21,24,25)/t16-,17+/m0/s1.
What are the key properties of decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 413.54 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 174451863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).