Basic information
- CAS
35507-78-9- Standard SMILES
CCS(=O)(=O)O.Cc1nc(N)nc(N)c1C12CC3CC(CC(C3)C1)C2- InChIKey
SSCSUZHOFNPPSA-UHFFFAOYSA-N- Molecular formula
- C17H28N4O3S
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.18821194
Overview
structure given in first source; lipid-soluble antifolate; RN given refers to cpd with a 1:1 ratio
Names & identifiers
- Preferred name
- 2,4-Diamino-5-adamantyl-6-methyl-pyrimidine ethanesulfonate
- IUPAC
- 5-(1-adamantyl)-6-methylpyrimidine-2,4-diamine;ethanesulfonic acid
- English name
- 2,4-diamino-5-adamantyl-6-methyl-pyrimidine ethanesulfonate
- Molecular weight
- 368.5
Names & synonyms
DAMP-ES2,4-Diamino-5-adamantyl-6-methyl-pyrimidine ethanesulfonate35507-78-917DE1K3WQ9DTXSID70189013RefChem:908733DTXCID001115045-(1-Adamantyl)-2,4-diamino-6-methylpyrimidine ethylsulfonateUNII-17DE1K3WQ9Pyrimidine, 5-(1-adamantyl)-2,4-diamino-6-methyl-, ethylsulfonate2,4-DIAMINO-5-ADAMANTYL-6-METHYLPYRIMIDINE ETHANE SULFONATE2,4-DIAMINO-5-ADAMANTYL-6-METHYLPYRIMIDINE ETHANE SULPHONATE
Show more names
2,4-DIAMINO-5-(1-ADAMANTYL)-6-METHYLPYRIMIDINE ETHANESULFONATEEthanesulfonic acid--5-(adamantan-1-yl)-6-methylpyrimidine-2,4-diamine (1/1)
Database identifiers
- CAS
35507-78-9- PubChem CID
- 64306
- DTXSID
DTXSID70189013- UNII
- 17DE1K3WQ9
Properties
Computed structural properties
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 433
Physicochemical properties
- FDA UNII
- 17 DE1K3WQ9 · 17DE1K3WQ9
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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