CAS 67-16-3|N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{3-[(2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl)disulfanyl]-5-hydroxypent-2-en-2-yl}formamide|THIAMINE D...

General Information

Structure

Molecular Formula

C₂₄H₃₄N₈O₄S₂

Molecular Mass

562.70796

Exact Mass

562.21444361

Charge

InChI

InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)

InChIKey

GFEGEDUIIYDMOX-UHFFFAOYSA-N

Canonic Smiles

OCC/C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)/SS/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/CCO

Isomeric Smiles

Cc1ncc(CN(C=O)/C(=C(\CCO)/SS/C(=C(\C)/N(Cc2cnc(C)nc2N)C=O)/CCO)/C)c(N)n1

Calculated Properties

JChem

Acid pKa

15.597061

H Acceptors

H Donor

LogD (pH = 5.5)

-3.9577823

LogD (pH = 7.4)

-2.4396706

Log P

-2.379988

Molar Refractivity

159.2602

Polarizability

57.3513

Polar Surface Area

184.68

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{3-[(2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl)disulfanyl]-5-hydroxypent-2-en-2-yl}formamide

Synonyms

THIAMINE DISULFIDE

IUPAC Traditional name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{3-[(2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl)disulfanyl]-5-hydroxypent-2-en-2-yl}formamide

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties