2-Thia-6,10,15,17,19,21-hexazatetracyclo[13.6.1.16,10.018,22]tricosa-1(21),7,16,18(22),19-pentaene-9,23-dione
Basic information
- CAS
80900-25-0- Standard SMILES
O=c1ccn2c(=O)n1CCCCn1cnc3ncnc(c31)SCCC2- InChIKey
NBGVCCIYJCBQLF-UHFFFAOYSA-N- Molecular formula
- C16H18N6O2S
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.12119501
Names & identifiers
- Preferred name
- 2-Thia-6,10,15,17,19,21-hexazatetracyclo[13.6.1.16,10.018,22]tricosa-1(21),7,16,18(22),19-pentaene-9,23-dione
- IUPAC
- 2-thia-6,10,15,17,19,21-hexazatetracyclo[13.6.1.16,10.018,22]tricosa-1(21),7,16,18(22),19-pentaene-9,23-dione
Names & synonyms
NSC35550880900-25-0DTXSID00320174NSC-3555086~2~H,6~4~H-2-Thia-1(6,7)-purina-6(1,3)-pyrimidinacyclodecaphane-6~2~,6~4~-dione
Database identifiers
- CAS
80900-25-0- PubChem CID
- 337501
- DTXSID
DTXSID00320174
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 559
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Related reactions
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Compound notes
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