N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide

C18H21N3O5 — CID 5275928

IUPACN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-2-11-10-21(18(25)20-17(11)24)15-8-13(22)14(26-15)9-19-16(23)12-6-4-3-5-7-12/h3-7,10,13-15,22H,2,8-9H2,1H3,(H,19,23)(H,20,24,25)/t13-,14+,15+/m0/s1
InChIKeyYBIPXNGIZQPUCU-RRFJBIMHSA-N
MW359.38 g/mol
LogP0.18
Rot. Bonds5

About N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 5275928) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
PubChem CID5275928
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-2-11-10-21(18(25)20-17(11)24)15-8-13(22)14(26-15)9-19-16(23)12-6-4-3-5-7-12/h3-7,10,13-15,22H,2,8-9H2,1H3,(H,19,23)(H,20,24,25)/t13-,14+,15+/m0/s1
InChIKeyYBIPXNGIZQPUCU-RRFJBIMHSA-N
XLogP0.18
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide (CID 5275928) is N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide is CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is YBIPXNGIZQPUCU-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-11-10-21(18(25)20-17(11)24)15-8-13(22)14(26-15)9-19-16(23)12-6-4-3-5-7-12/h3-7,10,13-15,22H,2,8-9H2,1H3,(H,19,23)(H,20,24,25)/t13-,14+,15+/m0/s1.
What are the key properties of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 359.38 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 5275928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).