N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide

C25H25N5O11 — CID 101019321

IUPACN-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide
SMILESO=C(Nc1cc(=O)n([C@@H]2O[C@H](COCCNC(=O)c3cc([N+](=O)[O-])cc(O)c3O)[C@H](O)[C@H]2O)cn1)c1ccccc1
InChIInChI=1S/C25H25N5O11/c31-16-9-14(30(38)39)8-15(20(16)33)24(37)26-6-7-40-11-17-21(34)22(35)25(41-17)29-12-27-18(10-19(29)32)28-23(36)13-4-2-1-3-5-13/h1-5,8-10,12,17,21-22,25,31,33-35H,6-7,11H2,(H,26,37)(H,28,36)/t17-,21+,22-,25-/m1/s1
InChIKeyOOJISEUQZVLQCD-UFFXRUGOSA-N
MW571.50 g/mol
LogP-0.12
Rot. Bonds10

About N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide

N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide (PubChem CID 101019321) has the molecular formula C25H25N5O11 and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide
PubChem CID101019321
Molecular FormulaC25H25N5O11
Molecular Weight571.50 g/mol
Exact Mass571.16
IUPAC NameN-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide
SMILESO=C(Nc1cc(=O)n([C@@H]2O[C@H](COCCNC(=O)c3cc([N+](=O)[O-])cc(O)c3O)[C@H](O)[C@H]2O)cn1)c1ccccc1
InChIInChI=1S/C25H25N5O11/c31-16-9-14(30(38)39)8-15(20(16)33)24(37)26-6-7-40-11-17-21(34)22(35)25(41-17)29-12-27-18(10-19(29)32)28-23(36)13-4-2-1-3-5-13/h1-5,8-10,12,17,21-22,25,31,33-35H,6-7,11H2,(H,26,37)(H,28,36)/t17-,21+,22-,25-/m1/s1
InChIKeyOOJISEUQZVLQCD-UFFXRUGOSA-N
XLogP-0.12
TPSA235.61 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide
CID 10553118
1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea
CID 22503863
N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide
CID 69004653
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
CID 175677260
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid
CID 101026195
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
2-benzamido-4-nitro-N-(2-phenylethyl)benzamide
CID 1267964
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide?
The IUPAC name of N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide (CID 101019321) is N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide.
What is the SMILES notation for N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide?
The canonical SMILES for N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide is O=C(Nc1cc(=O)n([C@@H]2O[C@H](COCCNC(=O)c3cc([N+](=O)[O-])cc(O)c3O)[C@H](O)[C@H]2O)cn1)c1ccccc1.
What is the InChIKey of N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide?
The InChIKey is OOJISEUQZVLQCD-UFFXRUGOSA-N. The full InChI is InChI=1S/C25H25N5O11/c31-16-9-14(30(38)39)8-15(20(16)33)24(37)26-6-7-40-11-17-21(34)22(35)25(41-17)29-12-27-18(10-19(29)32)28-23(36)13-4-2-1-3-5-13/h1-5,8-10,12,17,21-22,25,31,33-35H,6-7,11H2,(H,26,37)(H,28,36)/t17-,21+,22-,25-/m1/s1.
What are the key properties of N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide?
N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide has a molecular weight of 571.50 g/mol, XLogP of -0.12, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide is sourced from PubChem (CID 101019321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).