N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C25H28F3N5O8 — CID 150033248

IUPACN-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@@H](Oc1cn([C@@]2(C)C[C@H](O)[C@@H](CO)O2)c(=O)nc1N)c1ccc(C#CCNC(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H28F3N5O8/c1-13(2)20(15-7-6-14(9-16(15)33(38)39)5-4-8-30-22(36)25(26,27)28)40-18-11-32(23(37)31-21(18)29)24(3)10-17(35)19(12-34)41-24/h6-7,9,11,13,17,19-20,34-35H,8,10,12H2,1-3H3,(H,30,36)(H2,29,31,37)/t17-,19+,20+,24+/m0/s1
InChIKeyDHSCWUJVBGOFGA-CSNZXNIXSA-N
MW583.52 g/mol
LogP1.35
Rot. Bonds8

About N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 150033248) has the molecular formula C25H28F3N5O8 and a molecular weight of 583.52 g/mol. Its IUPAC name is N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID150033248
Molecular FormulaC25H28F3N5O8
Molecular Weight583.52 g/mol
Exact Mass583.19
IUPAC NameN-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@@H](Oc1cn([C@@]2(C)C[C@H](O)[C@@H](CO)O2)c(=O)nc1N)c1ccc(C#CCNC(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H28F3N5O8/c1-13(2)20(15-7-6-14(9-16(15)33(38)39)5-4-8-30-22(36)25(26,27)28)40-18-11-32(23(37)31-21(18)29)24(3)10-17(35)19(12-34)41-24/h6-7,9,11,13,17,19-20,34-35H,8,10,12H2,1-3H3,(H,30,36)(H2,29,31,37)/t17-,19+,20+,24+/m0/s1
InChIKeyDHSCWUJVBGOFGA-CSNZXNIXSA-N
XLogP1.35
TPSA192.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

[[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159358870
2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
CID 87172416
5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 161162374
[[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161144512
N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 88673825
5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
CID 159428526
N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 154444102
N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 14630106
N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 90996622
N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 136986936
5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91225166
4-amino-1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 67853956

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 150033248) is N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CC(C)[C@@H](Oc1cn([C@@]2(C)C[C@H](O)[C@@H](CO)O2)c(=O)nc1N)c1ccc(C#CCNC(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is DHSCWUJVBGOFGA-CSNZXNIXSA-N. The full InChI is InChI=1S/C25H28F3N5O8/c1-13(2)20(15-7-6-14(9-16(15)33(38)39)5-4-8-30-22(36)25(26,27)28)40-18-11-32(23(37)31-21(18)29)24(3)10-17(35)19(12-34)41-24/h6-7,9,11,13,17,19-20,34-35H,8,10,12H2,1-3H3,(H,30,36)(H2,29,31,37)/t17-,19+,20+,24+/m0/s1.
What are the key properties of N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 583.52 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1R)-1-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-2-methylpropyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 150033248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).