N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

C19H23N3O9 — CID 51704357

IUPACN-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc(OC)c1OC
InChIInChI=1S/C19H23N3O9/c1-28-10-6-9(7-11(29-2)16(10)30-3)17(26)20-13-4-5-22(19(27)21-13)18-15(25)14(24)12(8-23)31-18/h4-7,12,14-15,18,23-25H,8H2,1-3H3,(H,20,21,26,27)/t12-,14+,15+,18-/m0/s1
InChIKeyTVKSGGGVKVRUJI-AZAGILFBSA-N
MW437.41 g/mol
LogP-0.87
Rot. Bonds7

About N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide (PubChem CID 51704357) has the molecular formula C19H23N3O9 and a molecular weight of 437.41 g/mol. Its IUPAC name is N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
PubChem CID51704357
Molecular FormulaC19H23N3O9
Molecular Weight437.41 g/mol
Exact Mass437.14
IUPAC NameN-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc(OC)c1OC
InChIInChI=1S/C19H23N3O9/c1-28-10-6-9(7-11(29-2)16(10)30-3)17(26)20-13-4-5-22(19(27)21-13)18-15(25)14(24)12(8-23)31-18/h4-7,12,14-15,18,23-25H,8H2,1-3H3,(H,20,21,26,27)/t12-,14+,15+,18-/m0/s1
InChIKeyTVKSGGGVKVRUJI-AZAGILFBSA-N
XLogP-0.87
TPSA161.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015
N-[1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 144625625
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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
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
N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 162567796
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-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxypyridine-3-carboxamide
CID 150568808
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-hydroxybenzamide
CID 53389701
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide (CID 51704357) is N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc(OC)c1OC.
What is the InChIKey of N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is TVKSGGGVKVRUJI-AZAGILFBSA-N. The full InChI is InChI=1S/C19H23N3O9/c1-28-10-6-9(7-11(29-2)16(10)30-3)17(26)20-13-4-5-22(19(27)21-13)18-15(25)14(24)12(8-23)31-18/h4-7,12,14-15,18,23-25H,8H2,1-3H3,(H,20,21,26,27)/t12-,14+,15+,18-/m0/s1.
What are the key properties of N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 437.41 g/mol, XLogP of -0.87, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 51704357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).