5,10-Dideaza-5,6,7,8-tetrahydroaminopterin
Basic information
- CAS
95674-54-7- Standard SMILES
Nc1nc(N)c2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2- InChIKey
JVKOZIXIYHORFY-CVRLYYSRSA-N- Molecular formula
- C21H26N6O5
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.19646795
Overview
RN & structure given in first source; RN not in Chemline 8/85
Names & identifiers
- Preferred name
- 5,10-Dideaza-5,6,7,8-tetrahydroaminopterin
- IUPAC
- (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
- English name
- 5,10-dideaza-5,6,7,8-tetrahydroaminopterin
- Molecular formula
- C21H26N6O5
- Molecular weight
- 442.47
Names & synonyms
5,10-Ddtap95674-54-75,10-Dideaza-5,6,7,8-tetrahydroaminopterinRefChem:100889L-Glutamic acid, N-(4-(2-(2,4-diamino-1,5,6,7-tetrahydropyrido(2,3-d)pyrimidin-6-yl)ethyl)benzoyl)-(2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acidSCHEMBL9536119DTXSID20914872N-{4-[2-(4-Amino-2-imino-1,2,3,5,6,7-hexahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl}-L-glutamic acidN-{4-[2-(4-Amino-2-imino-1,2,3,5,6,7-hexahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl}glutamic acidL-Glutamic acid, N-[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]-
Database identifiers
- CAS
95674-54-7- PubChem CID
- 125705
- DTXSID
DTXSID20914872
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 671
Physicochemical properties
- Melting point
- 250 °C · >250 °C
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 3.59 · 3.59±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…