Basic information
- CAS
70894-64-3- Standard SMILES
Nc1ncnc2c1ncn2[C@H]1C=C(NP(=O)(O)N(CCCl)CCCl)[C@@H](CO)O1- InChIKey
WRRMANBPWLZBTA-GHMZBOCLSA-N- Molecular formula
- C14H20Cl2N7O4P
- Average molar mass
- 452.2 g/mol
- Monoisotopic mass
- 451.0691445
Overview
RN given refers to (S)-isomer; RN for cpd without isomeric designation; structure
Names & identifiers
- Preferred name
- 2',3'-Bis(2-chloroethyl)aminophosphoryl-3'-amino-3'-deoxyadenosine
- IUPAC
- [[(2S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]amino]-[bis(2-chloroethyl)amino]phosphinic acid
Names & synonyms
70894-64-32',3'-Bis(2-chloroethyl)aminophosphoryl-3'-amino-3'-deoxyadenosineAdenosine, 3'-(((bis(2-chloroethyl)amino)hydroxyphosphinyl)amino)-3'-deoxy-, intramol. 3',2'-ester, (S)-RefChem:80017[[(2S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]amino]-[bis(2-chloroethyl)amino]phosphinic acidDTXSID60991182n'-[(2s,5r)-5-(6-amino-9h-purin-9-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-n,n-bis(2-chloroethyl)phosphorodiamidic acidN'-[5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-N,N-bis(2-chloroethyl)phosphorodiamidic acid
Database identifiers
- CAS
70894-64-3- PubChem CID
- 191963
- DTXSID
DTXSID60991182
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 612
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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