N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide

C23H24N4O3S — CID 11316519

IUPACN,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
SMILESO=c1nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)ccn1[C@H]1CS[C@@H](CO)O1
InChIInChI=1S/C23H24N4O3S/c28-15-22-30-21(16-31-22)27-12-11-20(25-23(27)29)24-17-26(13-18-7-3-1-4-8-18)14-19-9-5-2-6-10-19/h1-12,17,21-22,28H,13-16H2/b24-17+/t21-,22+/m1/s1
InChIKeyOWXGYEFOPHUMFC-SBURRRBISA-N
MW436.54 g/mol
LogP3.19
Rot. Bonds8

About N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide

N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide (PubChem CID 11316519) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
PubChem CID11316519
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
SMILESO=c1nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)ccn1[C@H]1CS[C@@H](CO)O1
InChIInChI=1S/C23H24N4O3S/c28-15-22-30-21(16-31-22)27-12-11-20(25-23(27)29)24-17-26(13-18-7-3-1-4-8-18)14-19-9-5-2-6-10-19/h1-12,17,21-22,28H,13-16H2/b24-17+/t21-,22+/m1/s1
InChIKeyOWXGYEFOPHUMFC-SBURRRBISA-N
XLogP3.19
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The IUPAC name of N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide (CID 11316519) is N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide.
What is the SMILES notation for N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The canonical SMILES for N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide is O=c1nc(/N=C/N(Cc2ccccc2)Cc2ccccc2)ccn1[C@H]1CS[C@@H](CO)O1.
What is the InChIKey of N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
The InChIKey is OWXGYEFOPHUMFC-SBURRRBISA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-15-22-30-21(16-31-22)27-12-11-20(25-23(27)29)24-17-26(13-18-7-3-1-4-8-18)14-19-9-5-2-6-10-19/h1-12,17,21-22,28H,13-16H2/b24-17+/t21-,22+/m1/s1.
What are the key properties of N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide?
N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide has a molecular weight of 436.54 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-N'-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide is sourced from PubChem (CID 11316519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).