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

C18H20N4O8 — CID 70152557

IUPAC2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESNc1ccn([C@@]2(C(=O)OCCc3ccc([N+](=O)[O-])cc3)C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C18H20N4O8/c19-15-5-7-21(17(26)20-15)18(9-13(24)14(10-23)30-18)16(25)29-8-6-11-1-3-12(4-2-11)22(27)28/h1-5,7,13-14,23-24H,6,8-10H2,(H2,19,20,26)/t13-,14+,18-/m0/s1
InChIKeyVNKHFKIXRWWNMF-IYOUNJFTSA-N
MW420.38 g/mol
LogP-0.69
Rot. Bonds7

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

2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 70152557) has the molecular formula C18H20N4O8 and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID70152557
Molecular FormulaC18H20N4O8
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Name2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESNc1ccn([C@@]2(C(=O)OCCc3ccc([N+](=O)[O-])cc3)C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C18H20N4O8/c19-15-5-7-21(17(26)20-15)18(9-13(24)14(10-23)30-18)16(25)29-8-6-11-1-3-12(4-2-11)22(27)28/h1-5,7,13-14,23-24H,6,8-10H2,(H2,19,20,26)/t13-,14+,18-/m0/s1
InChIKeyVNKHFKIXRWWNMF-IYOUNJFTSA-N
XLogP-0.69
TPSA180.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 5-0.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (CID 70152557) is 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is Nc1ccn([C@@]2(C(=O)OCCc3ccc([N+](=O)[O-])cc3)C[C@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is VNKHFKIXRWWNMF-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H20N4O8/c19-15-5-7-21(17(26)20-15)18(9-13(24)14(10-23)30-18)16(25)29-8-6-11-1-3-12(4-2-11)22(27)28/h1-5,7,13-14,23-24H,6,8-10H2,(H2,19,20,26)/t13-,14+,18-/m0/s1.
What are the key properties of 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 420.38 g/mol, XLogP of -0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 70152557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).