chempirical

Polyoxin B

C17H25N5O13CAS 19396-06-6507.41 g/mol

Open in Covalent MOL file
NH2OOOHOHH2NONHOOHONOHOHNOOHHO
AlcoholCarboxylic acidEtherPhenolPrimary amine

Properties

Molecular formula
C17H25N5O13
Molar mass
507.41 g/mol
Exact mass
507.1449 Da
Melting point
150–153 °C (decomposes)
logP
-4.97Crippen estimate
Polar surface area
314.7 Ų
H-bond donors / acceptors
11 / 14
Rotatable bonds
10
Stereocentres
S, S, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
19396-06-6
SMILES
N=C(O)OC[C@H](O)[C@@H](O)[C@H](N)C(O)=N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(CO)c(O)nc2=O)[C@H](O)[C@@H]1O
InChIKey
YFZNSPMAOIVQRP-YVKGXWRCSA-N
InChI
InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Duoyangqing
  • β-D-Allofuranuronic acid, 5-[[2-amino-5-O-(aminocarbonyl)-2-deoxy-L-xylonoyl]amino]-1,5-dideoxy-1-[3,4-dihydro-5-(hydroxymethyl)-2,4-dioxo-1(2H)-pyrimidinyl]-
  • Allofuranuronic acid, 5-(2-amino-2-deoxy-L-xylonamido)-1,5-dideoxy-1-[3,4-dihydro-5-(hydroxymethyl)-2,4-dioxo-1(2H)-pyrimidinyl]-, monocarbamate (ester), β-D-
  • 5-[[2-Amino-5-O-(aminocarbonyl)-2-deoxy-L-xylonoyl]amino]-1,5-dideoxy-1-[3,4-dihydro-5-(hydroxymethyl)-2,4-dioxo-1(2H)-pyrimidinyl]-β-D-allofuranuronic acid
  • Milpan
  • Polar
  • Polar (antibiotic)

Work with Polyoxin B

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Hydroxymethyl-2′-deoxyuridine5116-24-538 % similar 5-Hydroxyuridine957-77-734 % similar 5-Methyluridine1463-10-133 % similar 5-Fluorouridine316-46-133 % similar 1-β-D-Arabinofuranosyl-5-methyl-2,4(1H,3H)-pyrimidinedione605-23-233 % similar 5-Bromouridine957-75-533 % similar Edoxudine15176-29-132 % similar Capecitabine154361-50-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook