2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine

C23H31N3O5S — CID 90183232

IUPAC2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCN=C(N)N)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H31N3O5S/c1-13-3-6-15(21-19(28)18(27)20(29)22(31-21)32-2)12-16(13)11-14-4-7-17(8-5-14)30-10-9-26-23(24)25/h3-8,12,18-22,27-29H,9-11H2,1-2H3,(H4,24,25,26)/t18-,19?,20+,21+,22-/m1/s1
InChIKeyMUGWDTPMMGAQKN-IGAZOTQKSA-N
MW461.58 g/mol
LogP1.08
Rot. Bonds8

About 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine

2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine (PubChem CID 90183232) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine
PubChem CID90183232
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCN=C(N)N)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H31N3O5S/c1-13-3-6-15(21-19(28)18(27)20(29)22(31-21)32-2)12-16(13)11-14-4-7-17(8-5-14)30-10-9-26-23(24)25/h3-8,12,18-22,27-29H,9-11H2,1-2H3,(H4,24,25,26)/t18-,19?,20+,21+,22-/m1/s1
InChIKeyMUGWDTPMMGAQKN-IGAZOTQKSA-N
XLogP1.08
TPSA143.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine?
The IUPAC name of 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine (CID 90183232) is 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine?
The canonical SMILES for 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCN=C(N)N)cc3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine?
The InChIKey is MUGWDTPMMGAQKN-IGAZOTQKSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-13-3-6-15(21-19(28)18(27)20(29)22(31-21)32-2)12-16(13)11-14-4-7-17(8-5-14)30-10-9-26-23(24)25/h3-8,12,18-22,27-29H,9-11H2,1-2H3,(H4,24,25,26)/t18-,19?,20+,21+,22-/m1/s1.
What are the key properties of 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine?
2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine has a molecular weight of 461.58 g/mol, XLogP of 1.08, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]guanidine is sourced from PubChem (CID 90183232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).