2,4-Diamino-6-hydroxymethyl-7-hydroxypteridine
Basic information
- CAS
54643-27-5- Standard SMILES
Nc1nc(N)c2nc(CO)c(=O)[nH]c2n1- InChIKey
XYKWYYXXTNGSRG-UHFFFAOYSA-N- Molecular formula
- C7H8N6O2
- Average molar mass
- 208.18 g/mol
- Monoisotopic mass
- 208.07087352
Overview
catabolite of methotrexate
Names & identifiers
- Preferred name
- 2,4-Diamino-6-hydroxymethyl-7-hydroxypteridine
- IUPAC
- 2,4-diamino-6-(hydroxymethyl)-8H-pteridin-7-one
- English name
- 2,4-diamino-6-hydroxymethyl-7-hydroxypteridine
- Molecular formula
- C7H8N6O2
- Molecular weight
- 208.18
Names & synonyms
2,4-Dhmhp54643-27-52,4-Diamino-6-hydroxymethyl-7-hydroxypteridineDTXSID60203075RefChem:82263DTXCID601255662,4-diamino-6-(hydroxymethyl)pteridin-7(8H)-oneMethotrexate impurity N4DB-2922367(8H)-Pteridinone, 2,4-diamino-6-(hydroxymethyl)-
Database identifiers
- CAS
54643-27-5- PubChem CID
- 5486846
- DTXSID
DTXSID60203075
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Density
- 2.18 · 2.18±0.1 g/cm3(Predicted)
- pka
- 6.96 · 6.96±0.40(Predicted)
- InChI
- InChI=1S/C7H8N6O2/c8-4-3-5(13-7(9)11-4)12-6(15)2(1-14)10-3/h14H,1H2,(H5,8,9,11,12,13,15)
- InChIKey
- XYKWYYXXTNGSRG-UHFFFAOYSA-N
- SMILES
- N1=C2C(N=C(CO)C(=O)N2)=C(N)N=C1N
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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