ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate

C18H20N4O8 — CID 150619954

IUPACethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O8/c1-2-29-16(25)18(21-8-7-13(19)20-17(21)26)14(15(24)12(9-23)30-18)10-3-5-11(6-4-10)22(27)28/h3-8,12,14-15,23-24H,2,9H2,1H3,(H2,19,20,26)/t12-,14-,15-,18+/m1/s1
InChIKeyIVRPDGDVGADKMB-DRRHNWJESA-N
MW420.38 g/mol
LogP-0.51
Rot. Bonds6

About ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate

ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate (PubChem CID 150619954) has the molecular formula C18H20N4O8 and a molecular weight of 420.38 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate
PubChem CID150619954
Molecular FormulaC18H20N4O8
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Nameethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O8/c1-2-29-16(25)18(21-8-7-13(19)20-17(21)26)14(15(24)12(9-23)30-18)10-3-5-11(6-4-10)22(27)28/h3-8,12,14-15,23-24H,2,9H2,1H3,(H2,19,20,26)/t12-,14-,15-,18+/m1/s1
InChIKeyIVRPDGDVGADKMB-DRRHNWJESA-N
XLogP-0.51
TPSA180.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
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'}

Analyze ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate (CID 150619954) is ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate is CCOC(=O)[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate?
The InChIKey is IVRPDGDVGADKMB-DRRHNWJESA-N. The full InChI is InChI=1S/C18H20N4O8/c1-2-29-16(25)18(21-8-7-13(19)20-17(21)26)14(15(24)12(9-23)30-18)10-3-5-11(6-4-10)22(27)28/h3-8,12,14-15,23-24H,2,9H2,1H3,(H2,19,20,26)/t12-,14-,15-,18+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate?
ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate has a molecular weight of 420.38 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-(4-nitrophenyl)oxolane-2-carboxylate is sourced from PubChem (CID 150619954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).