chempirical

Xanthopterin monohydrate

C6H7N5O3CAS 5979-01-1197.15 g/mol

Open in Covalent MOL file
HNNOHNHONHNH2O
Phenol

Properties

Molecular formula
C6H7N5O3
Molar mass
197.15 g/mol
Exact mass
197.0549 Da
logP
-1.99Crippen estimate
Polar surface area
150.0 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
0

Identifiers

CAS number
5979-01-1
SMILES
N=c1nc(O)c2[nH]c(=O)cnc2[nH]1.O
InChIKey
GXYCFNCAIXIUMR-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N5O2.H2O/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4;/h1H,(H,9,12)(H3,7,8,10,11,13);1H2

Weigh it out

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

Names and synonyms

3 names
  • 4,6-Pteridinedione, 2-amino-3,5-dihydro-, hydrate (1:1)
  • 4,6-Pteridinediol, 2-amino-, hydrate
  • 4,6-Pteridinedione, 2-amino-1,5-dihydro-, monohydrate

Work with Xanthopterin monohydrate

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

Pterin2236-60-445 % similar 7-Methylguanine578-76-740 % similar 6,7-Dimethylpterin611-55-238 % similar Guanine73-40-538 % similar Biopterin22150-76-138 % similar Guanine hydrochloride635-39-235 % similar 2-Amino-5,6-dimethyl-4(3H)-pyrimidinone3977-23-935 % similar Guanine sulfate10333-92-335 % similar

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

Elsewhere

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