3,6-Diamino-N-{[15-amino-3,6,9,12,16-pentahydroxy-8-({[hydroxy(imino)methyl]amino}methylidene (CHEM063046)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2026-04-03 08:53:10 UTC
Update Date2026-04-03 08:53:10 UTC
Accession NumberCHEM063046
Identification
Common Name3,6-Diamino-N-{[15-amino-3,6,9,12,16-pentahydroxy-8-({[hydroxy(imino)methyl]amino}methylidene
ClassSmall Molecule
Description3,6-Diamino-N-{[15-amino-3,6,9,12,16-pentahydroxy-8-({[hydroxy(imino)methyl]amino}methylidene belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 652.72 g/mol, 3,6-Diamino-N-{[15-amino-3,6,9,12,16-pentahydroxy-8-({[hydroxy(imino)methyl]amino}methylidene is a heavy molecule. Its chemical formula is C25H44N14O7.
Contaminant SourcesNot Available
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3S)-3,6-Diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-11-[(4S)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidateGenerator
Chemical FormulaC25H44N14O7
Average Molecular Mass652.718 g/mol
Monoisotopic Mass652.352 g/mol
CAS Registry Number1405-37-4
IUPAC Name(2S)-2,5-diamino-N-[[(2S,5S,8Z,11S,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]pentanamide;sulfuric acid
Traditional Name(3S)-3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-[(C-hydroxycarbonimidoylamino)methylidene]-11-[(4S)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid
SMILES[H]C(NC(O)=N)=C1N=C(O)[C@]([H])(CN=C(O)C[C@@]([H])(N)CCCN)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@]1([H])CCNC(=N)N1
InChI IdentifierInChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/t11-,12-,13-,14-,15-,18-/m0/s1
InChI KeyFRXNXDHFQYZY-XFEXQEHJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 1,2-dithiole-3-thione
  • Heteroaromatic compound
  • 1,2-dithiole
  • Dithiole
  • Ether
  • Organoheterocyclic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP-0.78ALOGPS
logP-9.7ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)11.82ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area377.62 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity185.02 m³·mol⁻¹ChemAxon
Polarizability64.63 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-1100298000-b3886ea2e69b6a0e24b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01x1-4200983000-9843e838596418dcb665Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9451000000-bd61b4b7b854a0b02d46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0536-6300069000-ad64ed9275c9a083586dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9100035000-4278fc2da950c64d2a48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9622010000-96b5413eba3258246bfcSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID20055082
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available