(4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate

C18H15Cl3N4O9S — CID 86696176

IUPAC(4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate
SMILESO=C(Nc1ccn([C@@H]2CS[C@H](COC(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H15Cl3N4O9S/c19-18(20,21)9-32-16(27)23-12-5-6-24(15(26)22-12)13-8-35-14(34-13)7-31-17(28)33-11-3-1-10(2-4-11)25(29)30/h1-6,13-14H,7-9H2,(H,22,23,26,27)/t13-,14+/m0/s1
InChIKeyOKMXPHGQNSUPKU-UONOGXRCSA-N
MW569.76 g/mol
LogP3.87
Rot. Bonds7

About (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate

(4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate (PubChem CID 86696176) has the molecular formula C18H15Cl3N4O9S and a molecular weight of 569.76 g/mol. Its IUPAC name is (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate
PubChem CID86696176
Molecular FormulaC18H15Cl3N4O9S
Molecular Weight569.76 g/mol
Exact Mass567.96
IUPAC Name(4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate
SMILESO=C(Nc1ccn([C@@H]2CS[C@H](COC(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H15Cl3N4O9S/c19-18(20,21)9-32-16(27)23-12-5-6-24(15(26)22-12)13-8-35-14(34-13)7-31-17(28)33-11-3-1-10(2-4-11)25(29)30/h1-6,13-14H,7-9H2,(H,22,23,26,27)/t13-,14+/m0/s1
InChIKeyOKMXPHGQNSUPKU-UONOGXRCSA-N
XLogP3.87
TPSA161.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 157101774
[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
CID 72634930
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10255748
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863
N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171341738
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141461991
1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
CID 11757043
[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate
CID 142441023
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
CID 511269

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate?
The IUPAC name of (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate (CID 86696176) is (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate.
What is the SMILES notation for (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate?
The canonical SMILES for (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate is O=C(Nc1ccn([C@@H]2CS[C@H](COC(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCC(Cl)(Cl)Cl.
What is the InChIKey of (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate?
The InChIKey is OKMXPHGQNSUPKU-UONOGXRCSA-N. The full InChI is InChI=1S/C18H15Cl3N4O9S/c19-18(20,21)9-32-16(27)23-12-5-6-24(15(26)22-12)13-8-35-14(34-13)7-31-17(28)33-11-3-1-10(2-4-11)25(29)30/h1-6,13-14H,7-9H2,(H,22,23,26,27)/t13-,14+/m0/s1.
What are the key properties of (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate?
(4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate has a molecular weight of 569.76 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate is sourced from PubChem (CID 86696176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).