pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C16H22N4O7 — CID 165408700

IUPACpentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1ccn([C@]2(C#N)O[C@H](CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C16H22N4O7/c1-2-3-4-7-26-15(25)19-11-5-6-20(14(24)18-11)16(9-17)13(23)12(22)10(8-21)27-16/h5-6,10,12-13,21-23H,2-4,7-8H2,1H3,(H,18,19,24,25)/t10-,12?,13?,16-/m1/s1
InChIKeyJWXSVJCXXDPYQW-VHBSBENZSA-N
MW382.37 g/mol
LogP-0.73
Rot. Bonds7

About pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 165408700) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID165408700
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Namepentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1ccn([C@]2(C#N)O[C@H](CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C16H22N4O7/c1-2-3-4-7-26-15(25)19-11-5-6-20(14(24)18-11)16(9-17)13(23)12(22)10(8-21)27-16/h5-6,10,12-13,21-23H,2-4,7-8H2,1H3,(H,18,19,24,25)/t10-,12?,13?,16-/m1/s1
InChIKeyJWXSVJCXXDPYQW-VHBSBENZSA-N
XLogP-0.73
TPSA166.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 172874244
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141242732
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408692
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-amino-3-methylbutanoate
CID 165408791
[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
CID 175205271
[5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate
CID 172874234
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253

Frequently Asked Questions

What is the IUPAC name of pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 165408700) is pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1ccn([C@]2(C#N)O[C@H](CO)C(O)C2O)c(=O)n1.
What is the InChIKey of pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is JWXSVJCXXDPYQW-VHBSBENZSA-N. The full InChI is InChI=1S/C16H22N4O7/c1-2-3-4-7-26-15(25)19-11-5-6-20(14(24)18-11)16(9-17)13(23)12(22)10(8-21)27-16/h5-6,10,12-13,21-23H,2-4,7-8H2,1H3,(H,18,19,24,25)/t10-,12?,13?,16-/m1/s1.
What are the key properties of pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 382.37 g/mol, XLogP of -0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 165408700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).