N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide

C25H27N3O11 — CID 70117642

IUPACN-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide
SMILESCC(=O)C(O)[C@H]1O[C@@H](N(C(=O)c2ccccc2)c2ccnc(=O)[nH]2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C25H27N3O11/c1-12(29)18(33)19-23(36,13(2)30)25(38,15(4)32)24(37,14(3)31)21(39-19)28(17-10-11-26-22(35)27-17)20(34)16-8-6-5-7-9-16/h5-11,18-19,21,33,36-38H,1-4H3,(H,26,27,35)/t18?,19-,21-,23-,24+,25+/m1/s1
InChIKeyGAYVKXXDIBBKRL-KFUZLIGISA-N
MW545.50 g/mol
LogP-1.95
Rot. Bonds8

About N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide

N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide (PubChem CID 70117642) has the molecular formula C25H27N3O11 and a molecular weight of 545.50 g/mol. Its IUPAC name is N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide
PubChem CID70117642
Molecular FormulaC25H27N3O11
Molecular Weight545.50 g/mol
Exact Mass545.16
IUPAC NameN-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide
SMILESCC(=O)C(O)[C@H]1O[C@@H](N(C(=O)c2ccccc2)c2ccnc(=O)[nH]2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C25H27N3O11/c1-12(29)18(33)19-23(36,13(2)30)25(38,15(4)32)24(37,14(3)31)21(39-19)28(17-10-11-26-22(35)27-17)20(34)16-8-6-5-7-9-16/h5-11,18-19,21,33,36-38H,1-4H3,(H,26,27,35)/t18?,19-,21-,23-,24+,25+/m1/s1
InChIKeyGAYVKXXDIBBKRL-KFUZLIGISA-N
XLogP-1.95
TPSA224.49 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide?
The IUPAC name of N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide (CID 70117642) is N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide.
What is the SMILES notation for N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide?
The canonical SMILES for N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide is CC(=O)C(O)[C@H]1O[C@@H](N(C(=O)c2ccccc2)c2ccnc(=O)[nH]2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide?
The InChIKey is GAYVKXXDIBBKRL-KFUZLIGISA-N. The full InChI is InChI=1S/C25H27N3O11/c1-12(29)18(33)19-23(36,13(2)30)25(38,15(4)32)24(37,14(3)31)21(39-19)28(17-10-11-26-22(35)27-17)20(34)16-8-6-5-7-9-16/h5-11,18-19,21,33,36-38H,1-4H3,(H,26,27,35)/t18?,19-,21-,23-,24+,25+/m1/s1.
What are the key properties of N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide?
N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide has a molecular weight of 545.50 g/mol, XLogP of -1.95, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide is sourced from PubChem (CID 70117642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).