N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C35H29N3O6 — CID 22881216

IUPACN-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C35H29N3O6/c39-27-21-32(38-20-19-31(37-34(38)41)36-33(40)23-11-3-1-4-12-23)44-30(27)22-42-35(24-13-5-2-6-14-24)25-15-7-9-17-28(25)43-29-18-10-8-16-26(29)35/h1-20,27,30,32,39H,21-22H2,(H,36,37,40,41)/t27-,30+,32+/m0/s1
InChIKeyIEHIXSHWYMKNST-HYRLGQOJSA-N
MW587.63 g/mol
LogP5.26
Rot. Bonds7

About N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 22881216) has the molecular formula C35H29N3O6 and a molecular weight of 587.63 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID22881216
Molecular FormulaC35H29N3O6
Molecular Weight587.63 g/mol
Exact Mass587.21
IUPAC NameN-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C35H29N3O6/c39-27-21-32(38-20-19-31(37-34(38)41)36-33(40)23-11-3-1-4-12-23)44-30(27)22-42-35(24-13-5-2-6-14-24)25-15-7-9-17-28(25)43-29-18-10-8-16-26(29)35/h1-20,27,30,32,39H,21-22H2,(H,36,37,40,41)/t27-,30+,32+/m0/s1
InChIKeyIEHIXSHWYMKNST-HYRLGQOJSA-N
XLogP5.26
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 22881216) is N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O2)c(=O)n1)c1ccccc1.
What is the InChIKey of N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is IEHIXSHWYMKNST-HYRLGQOJSA-N. The full InChI is InChI=1S/C35H29N3O6/c39-27-21-32(38-20-19-31(37-34(38)41)36-33(40)23-11-3-1-4-12-23)44-30(27)22-42-35(24-13-5-2-6-14-24)25-15-7-9-17-28(25)43-29-18-10-8-16-26(29)35/h1-20,27,30,32,39H,21-22H2,(H,36,37,40,41)/t27-,30+,32+/m0/s1.
What are the key properties of N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 587.63 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4S,5R)-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 22881216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).