N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide

C17H18N4O7 — CID 54243685

IUPACN-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O7/c1-9-8-20(17(25)19-15(9)23)14-6-12(22)13(28-14)7-18-16(24)10-2-4-11(5-3-10)21(26)27/h2-5,8,12-14,22H,6-7H2,1H3,(H,18,24)(H,19,23,25)/t12-,13+,14+/m0/s1
InChIKeyQRTREGCJFWKNRZ-BFHYXJOUSA-N
MW390.35 g/mol
LogP-0.17
Rot. Bonds5

About N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide

N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide (PubChem CID 54243685) has the molecular formula C17H18N4O7 and a molecular weight of 390.35 g/mol. Its IUPAC name is N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide
PubChem CID54243685
Molecular FormulaC17H18N4O7
Molecular Weight390.35 g/mol
Exact Mass390.12
IUPAC NameN-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O7/c1-9-8-20(17(25)19-15(9)23)14-6-12(22)13(28-14)7-18-16(24)10-2-4-11(5-3-10)21(26)27/h2-5,8,12-14,22H,6-7H2,1H3,(H,18,24)(H,19,23,25)/t12-,13+,14+/m0/s1
InChIKeyQRTREGCJFWKNRZ-BFHYXJOUSA-N
XLogP-0.17
TPSA156.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide (CID 54243685) is N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide is Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide?
The InChIKey is QRTREGCJFWKNRZ-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H18N4O7/c1-9-8-20(17(25)19-15(9)23)14-6-12(22)13(28-14)7-18-16(24)10-2-4-11(5-3-10)21(26)27/h2-5,8,12-14,22H,6-7H2,1H3,(H,18,24)(H,19,23,25)/t12-,13+,14+/m0/s1.
What are the key properties of N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide?
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide has a molecular weight of 390.35 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 54243685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).