Np mrd loader

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Record Information
Version1.0
Created at2021-01-06 07:07:56 UTC
Updated at2021-07-15 17:37:33 UTC
NP-MRD IDNP0021884
Secondary Accession NumbersNone
Natural Product Identification
Common NameAscamycin
Provided ByNPAtlasNPAtlas Logo
Description Ascamycin is found in Streptomyces sp. It was first documented in 1984 (PMID: 6547710). Based on a literature review very few articles have been published on (2S)-2-amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)propanimidic acid.
Structure
Data?1624506965
Synonyms
ValueSource
(2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)propanimidateGenerator
(2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonyl)propanimidateGenerator
(2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonyl)propanimidic acidGenerator
Chemical FormulaC13H18ClN7O7S
Average Mass451.8400 Da
Monoisotopic Mass451.06769 Da
IUPAC Name(2S)-2-amino-1-[({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]propan-1-one
Traditional Name(2S)-2-amino-1-({[(2R,3S,4R,5S)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)propan-1-one
CAS Registry NumberNot Available
SMILES
C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(Cl)N=C2N
InChI Identifier
InChI=1S/C13H18ClN7O7S/c1-4(15)11(24)20-29(25,26)27-2-5-7(22)8(23)12(28-5)21-3-17-6-9(16)18-13(14)19-10(6)21/h3-5,7-8,12,22-23H,2,15H2,1H3,(H,20,24)(H2,16,18,19)/t4-,5+,7+,8+,12-/m0/s1
InChI KeyLZMCAAGVMFMSKC-UJYPAJPOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.7ALOGPS
logP-2.9ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)2.77ChemAxon
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area217.8 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity97.64 m³·mol⁻¹ChemAxon
Polarizability41.83 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA021395
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443279
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589314
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Isono K, Uramoto M, Kusakabe H, Miyata N, Koyama T, Ubukata M, Sethi SK, McCloskey JA: Ascamycin and dealanylascamycin, nucleoside antibiotics from Streptomyces sp. J Antibiot (Tokyo). 1984 Jun;37(6):670-2. doi: 10.7164/antibiotics.37.670. [PubMed:6547710 ]