N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide

C17H19N3O7 — CID 10271516

IUPACN-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
SMILESO=C([15NH]c1c[13cH][15n]([13C@@H]2O[13C@H]([13CH2]O)[13C@@H](O)[13C@H](O)[13C@H]2O)c(=O)[15n]1)c1ccccc1
InChIInChI=1S/C17H19N3O7/c21-8-10-12(22)13(23)14(24)16(27-10)20-7-6-11(19-17(20)26)18-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,21-24H,8H2,(H,18,19,25,26)/t10-,12-,13+,14-,16-/m1/s1/i7+1,8+1,10+1,12+1,13+1,14+1,16+1,18+1,19+1,20+1
InChIKeyBMNJBRIJWSQZNK-PJGJFHBLSA-N
MW387.28 g/mol
LogP-1.53
Rot. Bonds4

About N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide

N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide (PubChem CID 10271516) has the molecular formula C17H19N3O7 and a molecular weight of 387.28 g/mol. Its IUPAC name is N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide.

Molecular Properties

Compound NameN-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
PubChem CID10271516
Molecular FormulaC17H19N3O7
Molecular Weight387.28 g/mol
Exact Mass387.14
IUPAC NameN-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
SMILESO=C([15NH]c1c[13cH][15n]([13C@@H]2O[13C@H]([13CH2]O)[13C@@H](O)[13C@H](O)[13C@H]2O)c(=O)[15n]1)c1ccccc1
InChIInChI=1S/C17H19N3O7/c21-8-10-12(22)13(23)14(24)16(27-10)20-7-6-11(19-17(20)26)18-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,21-24H,8H2,(H,18,19,25,26)/t10-,12-,13+,14-,16-/m1/s1/i7+1,8+1,10+1,12+1,13+1,14+1,16+1,18+1,19+1,20+1
InChIKeyBMNJBRIJWSQZNK-PJGJFHBLSA-N
XLogP-1.53
TPSA154.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide with MolForge

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Related Compounds

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CID 13161410
2-deuterio-N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 141376225
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 7291906
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
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CID 86589079
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CID 7272015
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-hydroxybenzamide
CID 53389701
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-oxopyrimidin-4-yl]benzamide
CID 90805513
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CID 58192982
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CID 59567436

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide?
The IUPAC name of N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide (CID 10271516) is N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide.
What is the SMILES notation for N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide?
The canonical SMILES for N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide is O=C([15NH]c1c[13cH][15n]([13C@@H]2O[13C@H]([13CH2]O)[13C@@H](O)[13C@H](O)[13C@H]2O)c(=O)[15n]1)c1ccccc1.
What is the InChIKey of N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide?
The InChIKey is BMNJBRIJWSQZNK-PJGJFHBLSA-N. The full InChI is InChI=1S/C17H19N3O7/c21-8-10-12(22)13(23)14(24)16(27-10)20-7-6-11(19-17(20)26)18-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,21-24H,8H2,(H,18,19,25,26)/t10-,12-,13+,14-,16-/m1/s1/i7+1,8+1,10+1,12+1,13+1,14+1,16+1,18+1,19+1,20+1.
What are the key properties of N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide?
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide has a molecular weight of 387.28 g/mol, XLogP of -1.53, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide is sourced from PubChem (CID 10271516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).