6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one

C24H25N3O6S — CID 54758340

IUPAC6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
SMILESO=c1cc(/N=C/c2ccccc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(SCc2ccccc2)n1
InChIInChI=1S/C24H25N3O6S/c28-13-17-20(30)21(31)22(32)23(33-17)27-18(25-12-15-7-3-1-4-8-15)11-19(29)26-24(27)34-14-16-9-5-2-6-10-16/h1-12,17,20-23,28,30-32H,13-14H2/b25-12+/t17-,20-,21+,22-,23-/m1/s1
InChIKeyOZBPCQWZLLJNRP-OLRYHRIFSA-N
MW483.55 g/mol
LogP1.26
Rot. Bonds7

About 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one

6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one (PubChem CID 54758340) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
PubChem CID54758340
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
SMILESO=c1cc(/N=C/c2ccccc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(SCc2ccccc2)n1
InChIInChI=1S/C24H25N3O6S/c28-13-17-20(30)21(31)22(32)23(33-17)27-18(25-12-15-7-3-1-4-8-15)11-19(29)26-24(27)34-14-16-9-5-2-6-10-16/h1-12,17,20-23,28,30-32H,13-14H2/b25-12+/t17-,20-,21+,22-,23-/m1/s1
InChIKeyOZBPCQWZLLJNRP-OLRYHRIFSA-N
XLogP1.26
TPSA137.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 516083
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one
CID 135682605
7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one
CID 15126744
(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875787
4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
CID 11235202
2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136897186
3-amino-6-[(E)-2-phenylethenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
CID 100997571
(3E)-3-benzylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one
CID 11372502
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877100
3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one
CID 155533112
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one?
The IUPAC name of 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one (CID 54758340) is 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one?
The canonical SMILES for 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one is O=c1cc(/N=C/c2ccccc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(SCc2ccccc2)n1.
What is the InChIKey of 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one?
The InChIKey is OZBPCQWZLLJNRP-OLRYHRIFSA-N. The full InChI is InChI=1S/C24H25N3O6S/c28-13-17-20(30)21(31)22(32)23(33-17)27-18(25-12-15-7-3-1-4-8-15)11-19(29)26-24(27)34-14-16-9-5-2-6-10-16/h1-12,17,20-23,28,30-32H,13-14H2/b25-12+/t17-,20-,21+,22-,23-/m1/s1.
What are the key properties of 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one?
6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one has a molecular weight of 483.55 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 54758340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).